Hexyl phenylacetate
Basic information
- CAS
5421-17-0- Standard SMILES
CCCCCCOC(=O)Cc1ccccc1- InChIKey
MTAHGWGAEGVCLS-UHFFFAOYSA-N- Molecular formula
- C14H20O2
- Average molar mass
- 220.31 g/mol
- Monoisotopic mass
- 220.14632988
Overview
Hexyl phenylacetate is a member of benzenes.
Names & identifiers
- Preferred name
- Hexyl phenylacetate
- IUPAC
- hexyl 2-phenylacetate
- English name
- FEMA 3457
- Molecular formula
- C14H20O2
- Molecular weight
- 220.31
Names & synonyms
Hexyl phenylacetatehexyl 2-phenylacetateBenzeneacetic acid, hexyl estern-Hexyl phenylacetateHexyl benzeneacetateHexyl alpha-toluatePhenylacetic acid hexyl esterFEMA No. 3457UNII-9OMY0L6TTU9OMY0L6TTUAcetic acid, phenyl-, hexyl esterNSC 6652
Show more names
FEMA 3457FEMA 3457 USP/EP/BPhexyl 2-phenylethanoateHEXYL PHENYLACETATE 99+%Benzeneaceticacid,hexylesterPHENYLACETIC ACID, HEXYL ESTER
NSC-6652EINECS 226-537-2HEXYL .ALPHA.-TOLUATEAI3-22219DTXSID1063859HEXYL PHENYLACETATE [FHFI]RefChem:146355DTXCID1041635
Database identifiers
- CAS
5421-17-0- PubChem CID
- 221691
- DTXSID
DTXSID1063859- ChEBI
CHEBI:191568- UNII
- 9OMY0L6TTU
- EC Number
- 226-537-2
- Nikkaji
- J184.048G
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 (Hexyl phenylacetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.970-0.977
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils; soluble in fats
Miscible at room temperature (in ethanol)
Boiling Point262 °C
Refractive Index1.480-1.490
Physical DescriptionColourless oily liquid; sweet-green, fruity-winey odour
Physicochemical properties
- Boiling point
- 264 · 264-265 °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% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, hexyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, hexyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- tsca
- TSCA listed
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
General Manufacturing InformationBenzeneacetic acid, hexyl ester: ACTIVE
Applications
DescriptionHexyl phenylacetate has a sweet-green, fruity-winey odor.
OccurrenceReported found in oil of Crimean white grape, spearmint oil, black tea and muscat grape
UsesHexyl phenylacetate is occasionally used in perfume compositions.
Preparation methods
Preparationby direct csterification of n-Hexanol with Phenylacetic acid under azeotropic conditions.
Additional notes
DefinitionChEBI: Hexyl phenylacetate is a member of benzenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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