[ CAS No. 539-88-8 ] {[proInfo.proName]}

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2D 3D

Structure of 539-88-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 539-88-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 539-88-8 ]

SDS Specification

Alternatived Products of [ 539-88-8 ]

Product Details of [ 539-88-8 ]

CAS No. :	539-88-8	MDL No. :	MFCD00009209
Formula :	C₇H₁₂O₃	Boiling Point :	No data available
Linear Structure Formula :	CH₃COCH₂CH₂COOC₂H₅	InChI Key :	GMEONFUTDYJSNV-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	10883
Synonyms :

Calculated chemistry of [ 539-88-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.25
TPSA :	43.37 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	0.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	51.4 mg/ml ; 0.356 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	42.1 mg/ml ; 0.292 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	4.74 mg/ml ; 0.0329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Safety of [ 539-88-8 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H302+H332-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 539-88-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 539-88-8 ]
Downstream synthetic route of [ 539-88-8 ]

[ 539-88-8 ] Synthesis Path-Upstream 1~2

1
[ 539-88-8 ]
[ 65202-58-6 ]

Reference： [1] Patent: EP3333157, 2018, A1,

2
[ 74877-08-0 ]
[ 539-88-8 ]
[ 74877-08-0 ]
[ 176707-77-0 ]

Reference： [1] Tetrahedron Asymmetry, 2007, vol. 18, # 11, p. 1330 - 1337

[ 539-88-8 ] Synthesis Path-Downstream 1~15

1
[ 917-64-6 ]
[ 539-88-8 ]
[ 3123-97-5 ]

Reference： [1]Journal of the American Chemical Society,1947,vol. 69,p. 2322,2324

2
methylmagnesium iodide [ No CAS ]
[ 539-88-8 ]
[ 3123-97-5 ]

Reference： [1]Journal of the Chemical Society,1904,vol. 85,p. 1693

3
methyl magnesium ⁽¹⁺⁾; bromide [ No CAS ]
[ 539-88-8 ]
[ 3123-97-5 ]

Reference： [1]Journal of the Chemical Society,1904,vol. 85,p. 1693

4
[ 41453-02-5 ]
[ 539-88-8 ]
[ 3123-97-5 ]
[ 71441-79-7 ]

Reference： [1]Tetrahedron Letters,1990,vol. 31,p. 503 - 506

5
[ 539-88-8 ]
methyl magnesium halide [ No CAS ]
[ 3123-97-5 ]

Reference： [1]Journal of the Chemical Society,1904,vol. 85,p. 1693

6
[ 90064-48-5 ]
[ 539-88-8 ]
[ 847144-89-2 ]
2-[1-(4-Chloro-2,5-dimethoxy-phenyl)-meth-(E)-ylidene]-4-oxo-pentanoic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 1009 - 1012

7
[ 90064-48-5 ]
[ 539-88-8 ]
[ 847144-89-2 ]

Reference： [1]Tetrahedron,2006,vol. 62,p. 1258 - 1272

8
[ 7768-28-7 ]
[ 539-88-8 ]
[ 722539-54-0 ]

Reference： [1]Nucleosides, nucleotides and nucleic acids,2004,vol. 23,p. 89 - 115
[2]European Journal of Organic Chemistry,2006,p. 197 - 206
[3]Nucleosides, nucleotides and nucleic acids,2005,vol. 24,p. 939 - 942

9
[ 539-88-8 ]
[ 2882-15-7 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 638 - 648
[2],2019,vol. 10,p. 1935 - 1947

10
[ 539-88-8 ]
[ 3123-97-5 ]

Yield	Reaction Conditions	Operation in experiment
66%	With phosphoric acid; methylmagnesium bromide; In diethyl ether; ethyl acetate; benzene;	EXAMPLE 1 5,5-Dimethyl-dihydrofuran-2-one (IV) A solution of ethyl levulinate (50.0 g, 0.345 mole) in anhydrous ethyl ether (200 mL) and anhydrous benzene (200 mL) was treated with methylmagnesium bromide (3.0M solution in diethyl ether, 121.0 mL, 0.365 mole) dropwise at 0° C. over 30 minutes. At this time the ether was removed by slow distillation and the resulting benzene solution was heated at reflux for 2 hours. An ice cold solution of 20percent phosphoric acid (500 mL) and ethyl acetate (500 mL) were then added at 0° C. The organic phase was then separated, washed with brine (1*300 mL), dried over anhydrous magnesium sulfate, filtered and concentrated in vacuo. The resulting crude oil was purified by distillation (b.p., 43° C., 0.35 mm Hg) yielding 26.0 g of the title furan-2-one (Y: 66percent); 1 H-NMR (CDCl3): delta2.62 (t, J=8.5 Hz, 2H), 2.05 (t, J=8.5 Hz, 2H), 1.42 (s, 6H).
66%	With phosphoric acid; methylmagnesium bromide; In diethyl ether; ethyl acetate; benzene;	EXAMPLE 1 5,5-Dimethyl-dihydrofuran-2-one (IV) A solution of ethyl levulinate (50.0 g, 0.345 mole) in anhydrous ethyl ether (200 mL) and anhydrous benzene (200 mL) was treated with methylmagnesium bromide (3.0M solution in diethyl ether, 121.0 mL, 0.365 mole) dropwise at 0° C. over 30 minutes. At this time the ether was removed by slow distillation and the resulting benzene solution was heated at reflux for 2 hours. An ice cold solution of 20percent phosphoric acid (500 mL) and ethyl acetate (500 mL) were then added at 0° C. The organic phase was then separated, washed with brine (1*300 mL), dried over anhydrous magnesium sulfate, filtered and concentrated in vacuo. The resulting crude oil was purified by distillation (b.p., 43° C., 0.35 mm Hg) yielding 26.0 g of the title furan-2-one (Y: 66percent); 1 H-NMR (CDCl3): delta 2.62 (t, J=8.5 Hz, 2H), 2.05 (t, J=8.5 Hz, 2H), 1.42 (s, 6H).

Reference： [1]Patent: US5618839,1997,A
[2]Patent: US5648385,1997,A

11
aqueous potassium hydroxide [ No CAS ]
[ 539-88-8 ]
[ 3123-97-5 ]

Yield	Reaction Conditions	Operation in experiment
49%	With sulfuric acid; In methyl magnesium iodide; water;	EXAMPLE 38 STR47 4,5-Dihydro-5,5-dimethyl-2(3H)-furanone A solution of ethyl levulinate (130.2 g, 0.9 mole) in 400 ml ether and 500 ml benzene was cooled in an ice bath and treated with the slow addition of methylmagnesium iodide (1 mole in 500 ml ether). The ether was removed by distillation, and the remaining solution was refluxed for 3 hours. After cooling the reaction mixture was quenched with 1N sulfuric acid. The aqueous phase was washed with diethyl ether, and then the combined organic solutions were treated with aqueous potassium hydroxide (40 g in 200 ml water) and stirred for 1 hour. The aqueous layer was acidified with 50percent sulfuric acid and extracted with ether. The ether layer was dried over sodium sulfate, filtered and evaporated to a brown syrup, which was distilled to give the title compound (50 g, 49percent).

Reference： [1]Patent: US5071853,1991,A

12
[ 75-16-1 ]
[ 539-88-8 ]
[ 3123-97-5 ]

Yield	Reaction Conditions	Operation in experiment
	In diethyl ether; benzene; at 0℃; for 5h;Heating / reflux;	Ethyl Levulinate (5Og) was dissolved in 500 ml of diethylether/benzene (1/1 v/v), cooled to O0C and a MeMgBr solution (127ml, 3M in diethylether) was added drop wise over 2 h. The ether was evaporated and the resulting benzene solution heated to a gentle reflux for 3 h. Removed benzene and redissolved in EtOAc, washed with IN H2SO4, H2O and cone. NaHCO3. Dried over MgSO4, filtered and concentrated to give 5,5-Dimethyl- dihydro-furan-2-one.

Reference： [1]Chemistry - A European Journal,2017,vol. 23,p. 8615 - 8618
[2]Journal of Natural Products,2012,vol. 75,p. 1765 - 1776
[3]Patent: WO2007/48070,2007,A2 .Location in patent: Page/Page column 108

13
[ 149-32-6 ]
[ 539-88-8 ]
ethyl levulinate bisketal of erythritol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%Chromat.	sulfuric acid; at 80℃; under 40 Torr; for 3h;Product distribution / selectivity;	A 500 ml 3-neck round bottom flask was charged with 36.64g (0.3 mol) erythritol (obtained from the Cargill Company of Wayzata, MN) and 346.01g (2.4 mol) ethyl levulinate (obtained from the Sigma Aldrich Company of St. Louis, MO). The flask was equipped with a Dean Stark trap, mechanical stirrer, and thermocouple. The contents of the flask were heated to 80C, at which point15.99mul of concentrated sulfuric acid (obtained from the Sigma Aldrich Company) was added to the reaction flask via a metered microliter pipette. A vacuum was applied to the reaction flask, slowly bringing the pressure down to 40 torr. This pressure was maintained with stirring while liquid was observed to collect in the Dean Stark trap. About 1 hour, 45 minutes after addition of sulfuric acid, the vacuum was released and a small sample was removed from the reaction flask. The vacuum was then reestablished. After an additional 1 hour, 15 minutes reaction time, liquid had stopped collecting in the Dean Stark trap. The vacuum was released, and the contents of the flask were allowed to cool to ambient temperature. A second sample was removed from the reaction flask.Both samples removed were analyzed by GC-MS. The GC portions of the analyses are shown in FIGS. 2 A and 2B. FIG. 2 A shows the GC of the sample removed after the initial 1 hour, 45 minutes of reaction time. FIG 2B shows the GC of the sample removed after a total of 3 hours reaction time, or an additional 1 hour, 15 minutes after the first sample was taken. The percentages of products were calculated by disregarding the presence of ethyl levulinate, because of the excess molar equivalents of ethyl levulinate used in the reaction. Thus, the percentages of erythritol, the monoketal of erythritol with one molar equivalent of ethyl levulinate, and the bisketal of erythritol with two molar equivalents of ethyl levulinate were calculated by determination of their relative GC peak areas. The sample removed at 1 hour, 45 minutes was found to contain 93.03% of the bisketal, 6.97% of the monoketal, and 0% erythritol by GC peak area. The sample removed after the additional 1 hour, 15 minutes reaction time was found to contain 100% of the bisketal.; Examplesl2-15An 896g sample of the polyketal made according to Example 3 was added to the addition flask of a short path wiped film evaporator equipped with carbon blades. A vacuum was applied to the apparatus until the pressure in the apparatus reached 100 millitorr. While under vacuum the entire apparatus was heated to 150C. The wiped film column blades were rotated at 70% at the maximum rate available on the apparatus. The cold finger of the wiped film apparatus was adjusted to O0C using a refrigerated chiller. Upon reaching the target temperature the contents of the reaction flask were dripped into the wiped film column at a rate of 160 drops/minute. After 3 hours, 15 minutes the contents of the addition flask had been emptied into the column. The non-distilled residue that was captured was analyzed by GPC, GC-MS, and 1H NMR.Using the same procedure, the compounds according to Examples 1, 5, and 6 were purified and analyzed. The results of subsequent analyses are shown in Table 2.
100%Chromat.	aminosulfonic acid; at 90℃; under 30 Torr; for 8h;Product distribution / selectivity;	Using the procedure of Example 1, various polyketal compounds were synthesized. Table 1 shows reagents, temperature, and time of reaction as well as the percent yield of products obtained at the end of the reaction, as determined by GC-MS (GC peak area) employing the calculation described in Example 1. Unless noted, the pressure of the reaction vessel was 30 torr during the reaction.Butyl levulinate was obtained from the Sigma Aldrich Company of St. Louis, MO. Ethyl acetoacetate was obtained from Acros Organics of Geel, Belgium. Sorbitol was obtained from Acros Organics. Mannitol was obtained from the Sigma Aldrich Company. Pentaerythritol was obtained from the Sigma Aldrich Company. Diglycerol was obtained from Tokyo Kasei Kogyo of Tokyo, Japan. Sulfamic acid was obtained from the Sigma Aldrich Company. Amberlyst-15 was obtained from the Rohm and Haas Company of Philadelphia, PA.

Reference： [1]Patent: WO2009/49041,2009,A2 .Location in patent: Page/Page column 78; 81
[2]Patent: WO2009/49041,2009,A2 .Location in patent: Page/Page column 79-80

14
[ 149-32-6 ]
[ 539-88-8 ]
C₁₁H₂₀O₆ [ No CAS ]
ethyl levulinate bisketal of erythritol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
2.46 - 6.97%Chromat.; 93.03 - 97.54%Chromat.	sulfuric acid; at 80 - 90℃; under 30 - 40 Torr; for 1.75 - 4h;Product distribution / selectivity;	A 500 ml 3-neck round bottom flask was charged with 36.64g (0.3 mol) erythritol (obtained from the Cargill Company of Wayzata, MN) and 346.01g (2.4 mol) ethyl levulinate (obtained from the Sigma Aldrich Company of St. Louis, MO). The flask was equipped with a Dean Stark trap, mechanical stirrer, and thermocouple. The contents of the flask were heated to 80C, at which point15.99mul of concentrated sulfuric acid (obtained from the Sigma Aldrich Company) was added to the reaction flask via a metered microliter pipette. A vacuum was applied to the reaction flask, slowly bringing the pressure down to 40 torr. This pressure was maintained with stirring while liquid was observed to collect in the Dean Stark trap. About 1 hour, 45 minutes after addition of sulfuric acid, the vacuum was released and a small sample was removed from the reaction flask. The vacuum was then reestablished. After an additional 1 hour, 15 minutes reaction time, liquid had stopped collecting in the Dean Stark trap. The vacuum was released, and the contents of the flask were allowed to cool to ambient temperature. A second sample was removed from the reaction flask.Both samples removed were analyzed by GC-MS. The GC portions of the analyses are shown in FIGS. 2 A and 2B. FIG. 2 A shows the GC of the sample removed after the initial 1 hour, 45 minutes of reaction time. FIG 2B shows the GC of the sample removed after a total of 3 hours reaction time, or an additional 1 hour, 15 minutes after the first sample was taken. The percentages of products were calculated by disregarding the presence of ethyl levulinate, because of the excess molar equivalents of ethyl levulinate used in the reaction. Thus, the percentages of erythritol, the monoketal of erythritol with one molar equivalent of ethyl levulinate, and the bisketal of erythritol with two molar equivalents of ethyl levulinate were calculated by determination of their relative GC peak areas. The sample removed at 1 hour, 45 minutes was found to contain 93.03% of the bisketal, 6.97% of the monoketal, and 0% erythritol by GC peak area. The sample removed after the additional 1 hour, 15 minutes reaction time was found to contain 100% of the bisketal.; Examples 2-11Using the procedure of Example 1, various polyketal compounds were synthesized. Table 1 shows reagents, temperature, and time of reaction as well as the percent yield of products obtained at the end of the reaction, as determined by GC-MS (GC peak area) employing the calculation described in Example 1. Unless noted, the pressure of the reaction vessel was 30 torr during the reaction.Butyl levulinate was obtained from the Sigma Aldrich Company of St. Louis, MO. Ethyl acetoacetate was obtained from Acros Organics of Geel, Belgium. Sorbitol was obtained from Acros Organics. Mannitol was obtained from the Sigma Aldrich Company. Pentaerythritol was obtained from the Sigma Aldrich Company. Diglycerol was obtained from Tokyo Kasei Kogyo of Tokyo, Japan. Sulfamic acid was obtained from the Sigma Aldrich Company. Amberlyst-15 was obtained from the Rohm and Haas Company of Philadelphia, PA.
1.00%Chromat.; 99.00%Chromat.	Amberlyst-15; at 90℃; under 30 Torr; for 8h;Product distribution / selectivity;	Using the procedure of Example 1, various polyketal compounds were synthesized. Table 1 shows reagents, temperature, and time of reaction as well as the percent yield of products obtained at the end of the reaction, as determined by GC-MS (GC peak area) employing the calculation described in Example 1. Unless noted, the pressure of the reaction vessel was 30 torr during the reaction.Butyl levulinate was obtained from the Sigma Aldrich Company of St. Louis, MO. Ethyl acetoacetate was obtained from Acros Organics of Geel, Belgium. Sorbitol was obtained from Acros Organics. Mannitol was obtained from the Sigma Aldrich Company. Pentaerythritol was obtained from the Sigma Aldrich Company. Diglycerol was obtained from Tokyo Kasei Kogyo of Tokyo, Japan. Sulfamic acid was obtained from the Sigma Aldrich Company. Amberlyst-15 was obtained from the Rohm and Haas Company of Philadelphia, PA.

Reference： [1]Patent: WO2009/49041,2009,A2 .Location in patent: Page/Page column 78-80
[2]Patent: WO2009/49041,2009,A2 .Location in patent: Page/Page column 79-80

15
[ 539-88-8 ]
[ 65202-58-6 ]

Reference： [1]Patent: EP3333157,2018,A1

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Technical Information

? Acyl Group Substitution ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Grignard Reaction ? Heat of Combustion ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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Ghs Precautionary Statements

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Code	Phrase
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P222	Do not allow contact with air.
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Code	Phrase
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P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 539-88-8 ] {[proInfo.proName]}

Quality Control of [ 539-88-8 ]

Related Doc. of [ 539-88-8 ]

Product Details of [ 539-88-8 ]

Calculated chemistry of [ 539-88-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 539-88-8 ]

Application In Synthesis of [ 539-88-8 ]

[ 539-88-8 ] Synthesis Path-Upstream 1~2

[ 539-88-8 ] Synthesis Path-Downstream 1~15

Technical Information

Related Functional Groups of [ 539-88-8 ]

Aliphatic Chain Hydrocarbons

Esters

Ketones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 539-88-8 ]