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[ CAS No. 3681-78-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3681-78-5
Chemical Structure| 3681-78-5
Structure of 3681-78-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3681-78-5 ]

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Product Details of [ 3681-78-5 ]

CAS No. :3681-78-5 MDL No. :MFCD00056190
Formula : C15H30O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FTBUKOLPOATXGV-UHFFFAOYSA-N
M.W : 242.40 Pubchem ID :77255
Synonyms :

Calculated chemistry of [ 3681-78-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.93
Num. rotatable bonds : 13
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.5
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.01
Log Po/w (XLOGP3) : 6.11
Log Po/w (WLOGP) : 4.86
Log Po/w (MLOGP) : 3.94
Log Po/w (SILICOS-IT) : 4.96
Consensus Log Po/w : 4.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.33
Solubility : 0.0112 mg/ml ; 0.0000463 mol/l
Class : Moderately soluble
Log S (Ali) : -6.44
Solubility : 0.0000872 mg/ml ; 0.00000036 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.21
Solubility : 0.0015 mg/ml ; 0.00000621 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.49

Safety of [ 3681-78-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3681-78-5 ]

* 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.

  • Downstream synthetic route of [ 3681-78-5 ]

[ 3681-78-5 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 71-23-8 ]
  • [ 143-07-7 ]
  • [ 3681-78-5 ]
YieldReaction ConditionsOperation in experiment
With acidic cation exchange resin Amberlyst 70; at 50 - 145℃;Flow reactor; Green chemistry; General procedure: Acetic acid and ethanol at a weight ratio of 1:2 or 1:3 were mixed at 30° C., and then introduced into the lower part of the vertical reactor at a liquid hourly space velocity (LHSV) of 3 hour?1. The reaction was performed at 115° C. The esterized mixture was output from the upper part of the vertical reactor, and collected to be analyzed by gas photography. The acid value of the product was determined by titration, and the conversion rate and the selectivity were analyzed. The results were shown in Table 1.
  • 2
  • [ 71-23-8 ]
  • [ 112-16-3 ]
  • [ 3681-78-5 ]
  • 4
  • [ 143-07-7 ]
  • undecanol-5, undecanol-6 [ No CAS ]
  • [ 3681-78-5 ]
  • 5
  • [ 3681-78-5 ]
  • [ 112-53-8 ]
  • [ 2437-25-4 ]
  • 6
  • [ 71-23-8 ]
  • [ 1956-11-2 ]
  • [ 3681-78-5 ]
  • 7
  • [ 71-23-8 ]
  • [ 2146-71-6 ]
  • [ 3681-78-5 ]
YieldReaction ConditionsOperation in experiment
99% With carbon dioxide; at 46.02℃; under 66081.6 Torr; for 3.5h;High pressure; Supercritical conditions; Green chemistry; General procedure: The enzymatic synthesis of citronellyl laurate esters was carried out in 50 mL high pressure reactor vessel. The instrument was equipped with the pressure reading controller and regulator model JASCO-PU-2080-CO2 plus. At first, given amount of vinyl laurate was added followed by addition of given amount of citronellol in the 50 mL reaction vessel. Finally, the reaction was started by addition of immobilized PVA/CHI lipase and the reactor vessel was closed appropriately and assembled to SC-CO2 high pressure reactor. The liquid SC-CO2 was pumped inside the reactor vessel with a flowrate of 3.5 mL/min. The reaction was conducted at given pressure (MPa) and temperature (°C) designed by RSM software for given period. After, the completion of reaction, the SC-CO2 was slowly depressurized through a thermostat restrictor having temperature 50°C which leaves back the residual reaction mass inside the reactor by leaving CO2. The reaction mass was then analyzed using the Perkin-Elmer, Clarus-400 Gas Chromatography (GC) equipped with a flame ionizing detector (FID) and capillary column. The oven temperature of GC was kept at 90°C for 4 min and then rises at 10°C/min up to 240°C. The product formed was also confirmed by the gas-chromatography?mass spectroscopy analysis (GC?MS) by Shimadzu QP-2010 instrument.
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