Basic information
- CAS
140-26-1- Standard SMILES
CC(C)CC(=O)OCCc1ccccc1- InChIKey
JIMGVOCOYZFDKB-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Overview
phenethyl isovalerate has been reported in Heracleum dissectum, Matricaria discoidea, and other organisms with data available.
Names & identifiers
- Preferred name
- Phenylethyl isovalerate
- IUPAC
- 2-phenylethyl 3-methylbutanoate
- English name
- FEMA 2871
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
140-26-1Phenethyl isovaleratePhenylethyl isovalerateButanoic acid, 3-methyl-, 2-phenylethyl esterISOVALERIC ACID, PHENETHYL ESTERPhenylethyl 3-methylbutyrateFEMA No. 2871K86JE60K0LNSC-21899DTXSID2059693RefChem:172673DTXCID3034539
Show more names
FEMA 2871PhenethylisovaleratPhenethyl isopentanoatePhenethyl3-methylbutyratePHENYLETHYL ISOPENTANOATEB-PHENYLETHYL ISOVALERATE
205-406-32-Phenylethyl 3-methylbutanoatephenethyl 3-methylbutanoate2-Phenylethyl isovaleratePhenethyl isovalerianate2-Phenylethyl 3-methylbutirateBenzylcarbinyl isovaleratePhenethyl 3-methylbutyrate
Database identifiers
- CAS
140-26-1- PubChem CID
- 8792
- DTXSID
DTXSID2059693- UNII
- K86JE60K0L
- EC Number
- 205-406-3
- Nikkaji
- J94.653B
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 181
Experimental & physicochemical properties
SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (Phenethyl isovalerate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.973-0.976
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
1 mL in 3 ml 80% ethanol (in ethanol)
Boiling Point
263.00 to 264.00 °C. @ 760.00 mm Hg
263 °C
Refractive Index1.482-1.487
Physical DescriptionColourless to slighty yellow liquid; fruity or rose-like odour
Physicochemical properties
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 74.1% (326 of 440) of all reports.
H411 (25.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 440 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 2-phenylethyl ester
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Phenethyl isovalerate (EC: 205-406-3)
Butanoic acid, 3-methyl-, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (25.9%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- NY1511500
- hs_code
- 29156000
- Toxicity
- LD50 orl-rat: 6220 mg/kg VPITAR 33(5),48,74
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 3-methyl-, 2-phenylethyl ester: ACTIVE
Applications
OccurrenceReported found in peppermint oil, spearmint oil, Scotch spearmint oil, beer, grape brandy, cognac, cider and lamb’s lettuce.
Usesflavors and fragrances
Preparation methods
PreparationBy esterification of phenethyl alcohol with isovaleric acid.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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