Basic information
- CAS
5452-07-3- Standard SMILES
CC(C)CC(=O)OCCCc1ccccc1- InChIKey
LBNFCOMOXOWXCD-UHFFFAOYSA-N- Molecular formula
- C14H20O2
- Average molar mass
- 220.31 g/mol
- Monoisotopic mass
- 220.14632988
Overview
3-Phenylpropyl isovalerate is a fatty acid ester.
Names & identifiers
- Preferred name
- 3-Phenylpropyl isovalerate
- IUPAC
- 3-phenylpropyl 3-methylbutanoate
- English name
- FEMA 2899
- Molecular formula
- C14H20O2
- Molecular weight
- 220.31
Names & synonyms
3-Phenylpropyl isovalerate3-Phenylpropyl 3-methylbutanoate5452-07-3Hydrocinnamyl isovalerate3-Phenylpropyl isopentanoateButanoic acid, 3-methyl-, 3-phenylpropyl ester9UT5Q9TKW9FEMA No. 2899Hydrocinnamyl 3-methylbutanoateNSC-219013-Phenylpropyl isovalerianateDTXSID50202931
Show more names
FEMA 2899PHENYL-3-PROPYL-ISO-VALERATE3-Phenylpropyl-β-methylbutyrate3-PHENYLPROPYL ISOVALERATE 99+%Isovaleric acid, 3-phenylpropyl ester3-Methylbutyric acid 3-phenylpropyl ester3-Methylbutanoic acid 3-phenylpropyl ester
EINECS 226-692-6NSC 21901Phenylpropyl 3-methylbutanoate, beta-3-PHENYLPROPYL ISOVALERATE [FHFI]RefChem:504983DTXCID80125422226-692-61297527
Database identifiers
- CAS
5452-07-3- PubChem CID
- 62578
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 193
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.962-0.971
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
280.00 to 285.00 °C. @ 760.00 mm Hg
280 °C
Refractive Index1.482-1.489
Physical DescriptionColourless liquid, strawberry-prune-plum-like odour
Physicochemical properties
- Boiling point
- 285 °C · 285 °C(lit.)
- Density
- 0.98 g/mL · 0.98 g/mL at 25 °C(lit.)
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 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 3-phenylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 3-methyl-, 3-phenylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 3-phenylpropyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
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
Preparation methods
PreparationMay be prepared by esterification of phenylpropyl alcohol with isovaleric acid.
Suppliers11 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
吉良化学21-62165282 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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