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Phenethyl isobutyrate

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Phenethyl isobutyrate Basic information
Product Name:Phenethyl isobutyrate
Synonyms:benzylcarbinyl isobutyrate;Benzylcarbinyl 2-methylpropanoate;BETA PHENYL ETHYL ISOBUTYRATE;B-PHENYLETHYL ISOBUTYRATE;FEMA 2862;isobutyricacid,phenethylester;Phenethyl 2-methylpropanoate;Phenethyl isobutanoate
CAS:103-48-0
MF:C12H16O2
MW:192.25
EINECS:203-116-1
Product Categories:Building Blocks;C12 to C63;Carbonyl Compounds;Chemical Synthesis;Esters;Organic Building Blocks;Alphabetical Listings;Flavors and Fragrances;O-P
Mol File:103-48-0.mol
Phenethyl isobutyrate Structure
Phenethyl isobutyrate Chemical Properties
Boiling point 250 °C (lit.)
density 0.988 g/mL at 25 °C (lit.)
vapor pressure 3.626-45Pa at 25℃
refractive index n20/D 1.4873(lit.)
FEMA 2862 | PHENETHYL ISOBUTYRATE
Fp 227 °F
solubility Insoluble in water
form clear liquid
color Colorless to light-yellow liquid
Odorfruity, rosy odor
Odor Typefloral
biological sourcesynthetic
Water Solubility 51-160mg/L at 20-25℃
JECFA Number992
Cosmetics Ingredients FunctionsPERFUMING
InChI1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyJDQVBGQWADMTAM-UHFFFAOYSA-N
SMILESCC(C)C(=O)OCCc1ccccc1
LogP3.5 at 35℃
CAS DataBase Reference103-48-0(CAS DataBase Reference)
NIST Chemistry ReferencePropanoic acid, 2-methyl-, 2-phenylethyl ester(103-48-0)
EPA Substance Registry System2-Phenylethyl isobutyrate (103-48-0)
Safety Information
Safety Statements 24/25
WGK Germany 2
RTECS NQ5435000
TSCA TSCA listed
HS Code 29156000
Storage Class13 - Non Combustible Solids
ToxicityLD50 orl-rat: 5200 mg/kg FCTXAV 16,637,78
MSDS Information
ProviderLanguage
SigmaAldrich English
Phenethyl isobutyrate Usage And Synthesis
Chemical PropertiesColorless to pale yellow liquid
Chemical PropertiesPhenethyl isobutyrate occurs in peppermint oils. It has a heavy, fruity, blossom odor and is used accordingly in perfume and flavor compositions.
Chemical PropertiesPhenethyl isobutyrate has a fruity odor and a bittersweet taste reminiscent of unripe plum, pineapple and banana.
OccurrenceReported found in Scotch spearmint oil, peppermint oil, beer, cognac, rum, cider, olive and smaller galanga.
UsesPhenylethyl 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.
PreparationBy esterification of phenethyl alcohol with n-hexanoic acid.
DefinitionChEBI: A carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid.
Taste threshold valuesTaste 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 DescriptionPhenethyl 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 ExplosibilityNot classified
Safety ProfileMildly toxic by ingestion. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
Phenethyl isobutyrate Preparation Products And Raw materials
Raw materialsPhenethyl alcohol-->Isobutyric acid
Tag:Phenethyl isobutyrate(103-48-0) Related Product Information
Ethyl acetate Ethyl methanesulfonate Methyl isobutyrate 2,2-Bis(hydroxymethyl)propionic acid Ethyl 2-hydroxybenzoate 1-Phenylethyl propionate Isobutyric acid Diethyl methylmalonate Phenoxyethyl isobutyrate Benzyltriethylammonium chloride Benzyl chloride Diethyl phthalate Ethyl propionate Ethyl benzoylformate Ethyl methacrylate 2-Hydroxyethyl methacrylate Ethyl phenylacetate N,N-Dimethylbenzylamine