ChemicalBook CAS DataBase List 103-48-0

103-48-0

Name	Phenethyl isobutyrate
CAS	103-48-0
EINECS(EC#)	203-116-1
Molecular Formula	C12H16O2
MDL Number	MFCD00026441
Molecular Weight	192.25
MOL File	103-48-0.mol

Synonyms

Benzylcarbinyl 2-methylpropanoate benzylcarbinyl isobutyrate BETA PHENYL ETHYL ISOBUTYRATE B-PHENYLETHYL ISOBUTYRATE FEMA 2862 PHENETHYL ISOBUTYRATE PHENYLETHYL ISOBUTYRATE 2-methyl-propanoicaci2-phenylethylester 2-methylpropanoicacidphenylethylester 2-Phenylethyl 2-methylpropionate 2-Phenylethyl isobutyrate 2-phenylethyl2-methylpropionate 2-phenylethylisobutyrate Benzylcarbinol isobutyrate benzylcarbinolisobutyrate Isobutyric acid, phenethyl ester isobutyricacid,phenethylester Phenethyl 2-methylpropanoate Phenethyl isobutanoate phenylethyl 2-methylpropanoate

Chemical Properties

Boiling point	250 °C (lit.)
density	0.988 g/mL at 25 °C(lit.)
vapor pressure	3.626-45Pa at 25℃
FEMA	2862
refractive index	n20/D 1.4873(lit.)
Fp	227 °F
solubility	Insoluble in water
form	clear liquid
color	Colorless to light-yellow liquid
Odor	fruity, rosy odor
biological source	synthetic
Odor Type	floral
Water Solubility	51-160mg/L at 20-25℃
JECFA Number	992
Cosmetics Ingredients Functions	PERFUMING
InChI	1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey	JDQVBGQWADMTAM-UHFFFAOYSA-N
SMILES	CC(C)C(=O)OCCc1ccccc1
LogP	3.5 at 35℃
Uses	Phenylethyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless to light yellow liquid of fruity odor of floral note. It is soluble in alcohol and practically insoluble in water. It should be stored in glass or tin-lined containers. It is used in flavors for peach with applications in beverages, ice cream, candy, and baked goods at 3–13 ppm. less more
CAS DataBase Reference	103-48-0(CAS DataBase Reference)
NIST Chemistry Reference	Propanoic acid, 2-methyl-, 2-phenylethyl ester(103-48-0)
EPA Substance Registry System	103-48-0(EPA Substance)

Safety Data

Symbol(GHS)	GHS07,GHS02
Signal word	Warning
Hazard statements	H315-H319-H226
Precautionary statements	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Safety Statements	24/25 less more
WGK Germany	2
RTECS	NQ5435000
TSCA	TSCA listed
REACH Registrations	Active
HS Code	29156000
Storage Class	13 - Non Combustible Solids
Safety Profile	Mildly toxic by ingestion. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes. less more
Toxicity	LD50 orl-rat: 5200 mg/kg FCTXAV 16,637,78 less more

Raw materials And Preparation Products

Hazard Information

Chemical Properties

Colorless to pale yellow liquid

Chemical Properties

Phenethyl isobutyrate has a fruity odor and a bittersweet taste reminiscent of unripe plum, pineapple and banana.

Chemical Properties

Phenethyl isobutyrate occurs in peppermint oils. It has a heavy, fruity, blossom odor and is used accordingly in perfume and flavor compositions.

Occurrence

Reported found in Scotch spearmint oil, peppermint oil, beer, cognac, rum, cider, olive and smaller galanga.

Definition

ChEBI: A carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid.

Preparation

By esterification of phenethyl alcohol with n-hexanoic acid.

Taste threshold values

Taste characteristics at 2.5 ppm: floral, waxy, green and rosy with winey, grape and berry nuances.

Synthesis Reference(s)

Tetrahedron Letters, 36, p. 3997, 1995 DOI: 10.1016/0040-4039(95)00697-B

General Description

Phenethyl isobutyrate belongs to the fragrance structural group, Aryl Alkyl Alcohol Simple Acid Esters (AAASAE). It is reported as a fragrance ingredient. Toxicologic and dermatologic review on phenethyl isobutyrate has been reported.

Flammability and Explosibility

Notclassified

Spectrum Detail

Well-known Reagent Company Product Information

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