Basic information
- CAS
6290-37-5- Standard SMILES
CCCCCC(=O)OCCc1ccccc1- InChIKey
BUYNWUMUDHPPDS-UHFFFAOYSA-N- Molecular formula
- C14H20O2
- Average molar mass
- 220.31 g/mol
- Monoisotopic mass
- 220.14632988
Overview
phenethyl hexanoate has been reported in Nicotiana tabacum with data available.
Names & identifiers
- Preferred name
- Phenethyl hexanoate
- IUPAC
- 2-phenylethyl hexanoate
- English name
- FEMA 3221
- Molecular formula
- C14H20O2
- Molecular weight
- 220.31
Names & synonyms
2-Phenylethyl hexanoatePHENETHYL HEXANOATE6290-37-52-Phenethyl hexanoateHexanoic acid, 2-phenylethyl esterPhenylethyl caproateHexanoic acid, phenethyl ester2-Phenylethyl caproateBenzylcarbinyl caproatePhenylethyl hexanoateBenzylcarbinyl hexanoateFEMA No. 3221
Show more names
FEMA 3221PHENETHYL CAPROATEPHENYL ETHYL HEXANOATE2-PhenylethylhexanoatePhenylethyl n-hexanoate
DTXSID5047584NSC 6651X7R57M68KRNSC-6651EINECS 228-538-3AI3-22073DTXCID3027584PHENETHYL HEXANOATE [FHFI]
Database identifiers
- CAS
6290-37-5- PubChem CID
- 61384
- DTXSID
DTXSID5047584- ChEMBL
CHEMBL3185758- UNII
- X7R57M68KR
- EC Number
- 228-538-3
- Nikkaji
- J155.068C
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 183
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Phenethyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.969-0.980
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point263 °C
Refractive Index1.480-1.488
Physical DescriptionColourless oily liquid; fruity-green, rosy, fresh pineapple-like, banana-like odour
Physicochemical properties
- Boiling point
- 144 · 144-146 °C(Press: 2 Torr)
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% (91 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Hexanoic acid, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hexanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
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 InformationHexanoic acid, 2-phenylethyl ester: ACTIVE
Applications
OccurrenceReported found in Burley tobacco, yellow passion fruit, blue cheese, beer, cognac, malt whiskey, cider, sherry, white wine, red wine, botrytised wine, rum, apple brandy, grape brandy, lamb’s lettuce and sea buckthorn.
UsesPhenethyl hexanoate is used in flavor compositions as a modifier in Banana, Pineapple, Strawberry, Peach, and other imitation flavors. The concentration is usually about 2 to 8 ppm in the finished product, but the title ester is not included in the American G. R.A.S. list and it can therefore not be used in food flavors in the U.S.A.
Preparation methods
PreparationPhenethyl hexanoate is produced by direct esterification of Phenylethylalcohol with n-Hexanoic acid under azeotropic conditions.
Suppliers36 total
毕佳索（上海毕得医药科技股份有限公司）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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