Basic information
- CAS
35852-46-1- Standard SMILES
CC/C=C\CCOC(=O)CCCC- InChIKey
XPFTVTFOOTVHIA-ALCCZGGFSA-N- Molecular formula
- C11H20O2
- Average molar mass
- 184.27 g/mol
- Monoisotopic mass
- 184.14632988
Overview
Cis-3-Hexenyl pentanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Hexenyl valerate, (3Z)-
- IUPAC
- [(Z)-hex-3-enyl] pentanoate
- English name
- N-VALERIC ACID CIS-3-HEXEN-1-YL ESTER
- Molecular formula
- C11H20O2
- Molecular weight
- 184.28
Names & synonyms
cis-3-Hexenyl valeratecis-3-Hexenyl pentanoate35852-46-1(Z)-3-Hexenyl valerateZ-3-Hexenyl valerate(Z)-Hex-3-enyl valerate(3Z)-hex-3-en-1-yl pentanoatePentanoic acid, (3Z)-3-hexen-1-yl esterHexenyl valerate, (3Z)-Pentanoic acid, (3Z)-3-hexenyl esterPentanoic acid, 3-hexenyl ester, (Z)-FLC67L4NLM
Show more names
FEMA 3936(Z)-Hex-3-enylvaleratcis-3-Hexenyl n-valerate3-Hexenyl pentanoate(Z)-3-Hexenyl=valerateHEXENYL-CIS-3-VALERATEcis-3-hexenylpentanoateCIS HEX-3-ENYL VALERATE
(3Z)-hexenyl valerateEINECS 252-761-5Valeric acid, 3-hexenyl ester, (Z)-FEMA NO. 3936DTXSID408856363-HEXENYL VALERATE, CIS-CIS-HEX-3-EN-1-YL PENTANOATE(Z)-3-HEXENYL VALERATE [FHFI]
Database identifiers
- CAS
35852-46-1
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 150
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (cis-3-Hexenyl valerate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.879-0.885
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in fats
soluble (in ethanol)
Boiling Point
108.00 to 109.00 °C. @ 20.00 mm Hg
108 °C (20 mm Hg)
Refractive Index1.432-1.438
Physical DescriptionColourless liquid; fruity, ripe apple or pear-like aroma
Physicochemical properties
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% (116 of 116) of all reports.
Not Classified
Aggregated GHS information provided per 116 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, 3-hexenyl ester, (Z)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Pentanoic acid, (3Z)-3-hexenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SA3698000
- ridadr
- UN3082 - class 9 - PG 3 - DOT NA1993 - Environmentally hazardous substances, liquid, n.o.s. HI: all (not BR)
- Toxicity
- rabbit,LDLo,skin,5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 30, Pg. 47S, 1992.
- risk_code
- 51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- N
- safety_code
- 61
- Hazard statements
- H227-H320-H401
- Precautionary statements
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPentanoic acid, (3Z)-3-hexen-1-yl ester: ACTIVE
Applications
OccurrenceReported found in melon, black tea, fresh mango, capsicum.
Suppliers60 total
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]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
清宁生物（江苏博泉生物科技有限公司）王 19352250998 13160238781 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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