Basic information
- CAS
103-48-0- Standard SMILES
CC(C)C(=O)OCCc1ccccc1- InChIKey
JDQVBGQWADMTAM-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Overview
Phenethyl isobutyrate is a carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid. It has a role as a metabolite. It is functionally related to an isobutyric acid and a 2-phenylethanol.
Names & identifiers
- Preferred name
- Phenethyl isobutyrate
- IUPAC
- 2-phenylethyl 2-methylpropanoate
- English name
- Phenethyl isobutyrate
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
Phenethyl isobutyrate103-48-02-Phenylethyl 2-methylpropanoate2-Phenylethyl isobutyratePhenylethyl isobutyrateBenzylcarbinol isobutyrateBenzylcarbinyl isobutyratePhenethyl 2-methylpropanoatePhenethyl 2-methylpropionateISOBUTYRIC ACID, PHENETHYL ESTER2-Phenylethyl 2-methylpropionatebeta-Phenylethyl isobutyrate
Show more names
FEMA 2862PhenylethylisobutyratPhenethyl isobutanoatePhenylethyi Isobutyrate2-phenylethylisobutyrateB-PHENYLETHYL ISOBUTYRATE
Propanoic acid, 2-methyl-, 2-phenylethyl esterFEMA No. 2862Benzylcarbinyl 2-methylpropanoate2-Phenylethyl isobutanoatePhenylethyl 2-methylpropanoateDTXSID7044764AI3-18545QRZ4RE7DCL
Database identifiers
- CAS
103-48-0- PubChem CID
- 7655
- DTXSID
DTXSID7044764
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Phenethyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.987-0.990
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
1 mL in 3 Ml 80% ethanol (in ethanol)
Boiling Point
230.00 °C. @ 760.00 mm Hg
230 °C
Refractive Index1.485-1.490
Physical DescriptionColourless to slighty yellow liquid; fruity-rosy odour
Physicochemical properties
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for > 99.9% (1663 of 1664) of all reports.
Not Classified
Aggregated GHS information provided per 1664 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Phenethyl isobutyrate (EC: 203-116-1)
Phenylethyl isobutyrate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- NQ5435000
- hs_code
- 29156000
- Toxicity
- LD50 orl-rat: 5200 mg/kg FCTXAV 16,637,78
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS02
- safety_code
- 24/25
- Storage Class
- 13 - Non Combustible Solids
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Household ProductsInformation on 11 consumer products that contain Phenethyl Isobutyrate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 2-phenylethyl ester: ACTIVE
Applications
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.
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.
Preparation methods
By esterification of phenethyl alcohol with n-hexanoic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…