Basic information
- CAS
42436-07-7- Standard SMILES
CC/C=C\CCOC(=O)Cc1ccccc1- InChIKey
FJKFIIYSBXHBCT-ARJAWSKDSA-N- Molecular formula
- C14H18O2
- Average molar mass
- 218.29 g/mol
- Monoisotopic mass
- 218.13067981
Names & identifiers
- Preferred name
- 3-Hexenyl phenylacetate, (3Z)-
- IUPAC
- [(Z)-hex-3-enyl] 2-phenylacetate
- English name
- cis-3-Hexenyl phenylacetate
- Molecular formula
- C14H18O2
- Molecular weight
- 218.29
Names & synonyms
cis-3-Hexenyl phenylacetate42436-07-7Z-3-Hexenyl phenylacetate3-Hexenyl phenylacetate3-Hexenyl alpha-toluate3-Hexenyl phenylacetate, cis-FEMA No. 3633Benzeneacetic acid, (3Z)-3-hexenyl esterBenzeneacetic acid, 3-hexenyl ester, (Z)-(Z)-Hex-3-enyl phenylacetate3-Hexenyl benzeneacetate, cis-beta,gamma-Hexenyl alpha-toluate
Show more names
FEMA 36333-HEXENYLPHENYLACETATEz-3-hexenylphenylacetateC3 HEXENYL PHENYL ACETATE(Z)-Hex-3-enylphenylacetatCIS-3-HEXEN-1-YL PHENYLACETATEbeta,gamma-hexenylalpha-toluate(Z)-3-hexen-1-yl phenyl acetate
3-Hexenyl phenylacetate, (Z)-3-Hexenyl benzeneacetate, (Z)-3-Hexenyl phenylacetate, (3Z)-EINECS 255-826-6Benzeneacetic acid, (3Z)-3-hexen-1-yl esterBRN 32664068XZ0MZ4575(3Z)-hex-3-en-1-yl 2-phenylacetate
Database identifiers
- CAS
42436-07-7- PubChem CID
- 5367698
- DTXSID
DTXSID40884821- UNII
- 8XZ0MZ4575
- EC Number
- 255-826-6
- Nikkaji
- J73.248F
Properties
Computed structural properties
- XLogP
- 3.7
- 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
- 215
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-Hexenyl phenylacetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Boiling Point297.00 to 299.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Boiling point
- 292 · 292-297 °C (lit.)
- Density
- 0.992 g/mL · 0.992 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.502(lit.)
- FEMA
- 3633 · 3633 | 3-HEXENYL PHENYLACETATE
- FLAVIS Number
- 9.805 · 09.805 | Hex-3-enyl phenylacetate
- Flash point
- 110 °C · 110 °C
- solubility
- Insoluble in water, solubic in alcohol and oils.
- color
- Colorless, slightly viscous liquid
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 98.9% (91 of 92) of all reports.
Not Classified
Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, 3-hexenyl ester, (Z)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, (3Z)-3-hexenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, 3-hexenyl ester, (Z)-: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CY1630000
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H413
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetic acid, (3Z)-3-hexen-1-yl ester: ACTIVE
Applications
Description3-Hexenyl phenylacetate has a mild and sweet, green-rose-mossy odor. May be synthesized from phenylacetyl chloride and cis- 3-hexenol with pyridine catalyst in an inert diluent.
OccurrenceReported found in Japanese peppermint oil, spearmint oil and corn mint oil.
Preparation methods
PreparationFrom phenylacetyl chloride and cis-3-hexenol with pyridine catalyst in an inert diluent.
Suppliers60 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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