ChemicalBook CAS DataBase List 80-54-6

80-54-6

Name	Lily aldehyde
CAS	80-54-6
EINECS(EC#)	201-289-8
Molecular Formula	C14H20O
MDL Number	MFCD00047655
Molecular Weight	204.31
MOL File	80-54-6.mol

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-

Chemical Properties

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
Henry's Law Constant	5.7×10^-1 mol/(m³Pa) at 25℃, Dupeux et al. (2022)
Major Application	cleaning products cosmetics food and beverages personal care
Cosmetics Ingredients Functions	FRAGRANCE PERFUMING
InChI	1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3
Contact allergens	Lilial® is a synthetic compound listed as a fragrance allergen. Its presence is indicated on cosmetics within the EU. less more
InChIKey	SDQFDHOLCGWZPU-UHFFFAOYSA-N
SMILES	[H]C(=O)C(C)Cc1ccc(cc1)C(C)(C)C
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 Data

Symbol(GHS)	GHS07,GHS08
Signal word	Warning
Hazard statements	H302-H315-H317-H361-H412
Precautionary statements	P202-P273-P280-P301+P312-P302+P352-P308+P313
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 . less more
Safety Statements	S60:This material and/or its container must be disposed of as hazardous waste . less more
RIDADR	UN 3082 9/PG 3
WGK Germany	2
RTECS	MW4895000
F	10
TSCA	TSCA listed
REACH Registrations	Active
HS Code	29121900
Storage Class	6.1C - Combustible acute toxic Cat.3 toxic compounds or compounds which causing chronic effects
Hazard Classifications	Acute Tox. 4 Oral Aquatic Chronic 3 Repr. 1B Skin Irrit. 2 Skin Sens. 1

Raw materials And Preparation Products

Hazard Information

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).

Questions And Answer

Spectrum Detail

Well-known Reagent Company Product Information

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