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ChemicalBook--->CAS DataBase List--->80-54-6

80-54-6

80-54-6 Structure

80-54-6 Structure
IdentificationMore
[Name]

Lily aldehyde
[CAS]

80-54-6
[Synonyms]

2-(4-TERT-BUTYLBENZYL)PROPIONALDEHYDE
3-(4-T-BUTYLPHENYL)-2-ISOBUTYRALDEHYDE
3-(4-TERT-BUTYLPHENYL)-2-METHYLPROPIONALDEHYDE
3-(4-TERT-BUTYLPHENYL)ISOBUTYRALDEHYDE
4-TERT-BUTYL-ALPHA-METHYL-BENZENEPROPANAL
4-TERT-BUTYL-ALPHA-METHYLHYDROCINNAMALDEHYDE
BETA-3-(4-TERT-BUTYLPHENYL)ISOBUTYRALDEHYDE
LILIAL
P-TERT-BUTYL-A-METHYLHYDROCINN AMALDEHYDE
3-(4-tert-Butylphenyl)-2-methylpropanal
4-(1,1-dimethylethyl)-.alpha.-methyl-Benzenepropanal
4-(1,1-dimethylethyl)-alpha-methyl-benzenepropana
4-(1,1-Dimethylethyl)-methylbenzenepropanal
4-tert-butyl-alpha-methyl hydrocinnamic aldehyde
alpha-Methyl, beta-(p-tert-butylphenyl)propionaldehyde
alpha-methyl,beta-(p-tert-butylphenyl)propionaldehyde
alpha-Methyl-p-(tert-butyl)hydrocinnamaldehyde
Benzenepropanal, 4-(1,1-dimethylethyl)-alpha-methyl-
Benzenepropanal, 4-(tert-butyl)-a-methyl-
Benzenepropanal, 4-tert-butyl-alpha-methyl-
[EINECS(EC#)]

201-289-8
[Molecular Formula]

C14H20O
[MDL Number]

MFCD00047655
[Molecular Weight]

204.31
[MOL File]

80-54-6.mol
Chemical PropertiesBack Directory
[Melting point ]

106-109 °C
[Boiling point ]

150°C 10mm
[density ]

0.946 g/mL at 20 °C(lit.)
[vapor pressure ]

0.25Pa at 20℃
[refractive index ]

n20/D 1.505
[Fp ]

100°C
[storage temp. ]

2-8°C
[solubility ]

Chloroform (Sparingly), Ethyl Acetate (Slightly)
[form ]

neat
[color ]

Colorless to Light yellow
[Odor]

at 100.00 %. floral muguet watery green powdery cumin
[Odor Type]

floral
[Water Solubility ]

33mg/L at 20℃
[BRN ]

880140
[Contact allergens]

Lilial? is a synthetic compound listed as a fragrance allergen. Its presence is indicated on cosmetics within the EU.
[InChIKey]

SDQFDHOLCGWZPU-UHFFFAOYSA-N
[LogP]

4.2 at 24℃
[CAS DataBase Reference]

80-54-6(CAS DataBase Reference)
[NIST Chemistry Reference]

Lilial(80-54-6)
[EPA Substance Registry System]

80-54-6(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xn,N
[Risk Statements ]

R22:Harmful if swallowed.
R38:Irritating to the skin.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
[Safety Statements ]

S60:This material and/or its container must be disposed of as hazardous waste .
[RIDADR ]

UN 3082 9/PG 3
[WGK Germany ]

2
[RTECS ]

MW4895000
[F ]

10
[HS Code ]

29121900
Raw materials And Preparation ProductsBack Directory
[Raw materials]

tert-Butylbenzene-->4-tert-Butylbenzyl chloride-->Tropine-->4-T-BUTYL PROPIOPHONE-->4-tert-Butylbenzaldehyde
[Preparation Products]

cyclamen aldehyde-->Fenpropimorph
Questions And AnswerBack Directory
[Description]

Lily aldehyde (also known as lysmeral or Lilial) is a chemical compound commonly used as a perfume in cosmetic preparations and laundry powders1-3. It is fresh light green floral lily muguet lindenblossom aldehyde. Lilial is used in a wide variety of compositions where it confers a particularly recommended for floral notes such as muguet, linden-blossom and cyclamen2.
[Chemical Properties]

Lilial is a colorless to pale yellow liquid, as yet has not been found in nature. It has a higher stability than the homologous cyclamenaldehyde and therefore is used as scent in soaps.
Lilial
Lilial is a widely used fragrance compound found naturally in the essential oil of chamomile and is used synthetically in a variety of beauty products, including perfumes, shampoos, deodorants, tanning lotions and hairstyling products, primarily for its Lily of the Valley aroma.
Hazard InformationBack Directory
[Uses]

2-(4-tert-Butylbenzyl)propionaldehyde may be used as a reference standard for the determination of 2-(4-tert-butylbenzyl)propionaldehyde in:
  • Human urine samples by ultra-high performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) equipped with electrospray ionization (ESI) source and multiple reaction monitoring (MRM) mode of detection.
  • Deodorants and air fresheners by sonication extraction coupled with gas chromatography-mass spectrometry (GC-MS).
  • Scented consumer products by GC-MS as well as GC in combination with olfactometry.

[Uses]

In addition to its applications in the perfume and aroma industry, lilial is used mainly for the synthesis of substituted 3-(4-tert-butylphenyl)-2-methylpropylamines, a new class of substances with fungicidal properties. These compounds are effective against mildew in barley and wheat.
[Production Methods]

Lily aldehyde is produced industrially almost solely by aldol condensation of 4-tert-butylbenzaldehyde and propionaldehyde to give 4-tert-butyl-α-methylcinnamaldehyde, which can be hydrogenated selectively on noble metal catalysts such as Pd, Rh, Pd – Pr2O3 on Al2O3, or on modified cobalt catalysts. The aldol condensation and the hydrogenation can be carried out in one step in the presence of a hydrogenation catalyst.
The Friedel – Crafts reaction of 4-tertbutylbenzene with methacrolein or methacrolein diacetate proceeds in an analogous manner to the preparation of cyclamenaldehyde.
Further possibilities are the Rh-catalyzed hydroformylation of 1-(4-tert-butylphenyl)-1- methoxypropene and subsequent partial hydrogenation, the palladium salt catalyzed reaction of 4-tert-butylphenylhalide with methallylalcohol, and the dehydrogenation of 3-(4-tert-butylphenyl)-2-methylpropanol on silver catalysts.
[General Description]

2-(4-tert-Butylbenzyl)propionaldehyde is categorized under the synthetic fragrance class of compounds widely utilized in consumer products such as perfumes, after shave lotions, cosmetics, etc.
[Flammability and Explosibility]

Nonflammable
[Trade name]

Lilestralis Pure (Innospec), Lysmeral® Extra (BASF).
Spectrum DetailBack Directory
[Spectrum Detail]

Lily aldehyde(80-54-6)MS
Lily aldehyde(80-54-6)IR1
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

80-54-6(sigmaaldrich)
[TCI AMERICA]

3-(4-tert-Butylphenyl)isobutyraldehyde,>95.0%(GC)(80-54-6)
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