Basic information
- CAS
53398-87-1- Standard SMILES
CC/C=C\CCOC(=O)/C=C/CCC- InChIKey
WAZKUHYKUCORDK-SUTBWYPISA-N- Molecular formula
- C12H20O2
- Average molar mass
- 196.29 g/mol
- Monoisotopic mass
- 196.14632988
Overview
Cis-3-Hexenyl trans-2-hexenoate is a fatty acid ester.
Names & identifiers
- Preferred name
- 3-Hexenyl 2-hexenoate, (3Z,2E)-
- IUPAC
- [(Z)-hex-3-enyl] (E)-hex-2-enoate
- English name
- C3 HEXENYL T2 HEXENOATE
- Molecular formula
- C12H20O2
- Molecular weight
- 196.29
Names & synonyms
cis-3-Hexenyl trans-2-hexenoate53398-87-12-Hexenoic acid, 3-hexenyl ester, (E,Z)-3-Hexenyl 2-hexenoate, (3Z,2E)-FEMA No. 3928(3Z)-hex-3-en-1-yl (2E)-hex-2-enoate2-Hexenoic acid, (3Z)-3-hexenyl ester, (2E)-(Z)-3-hexenyl (E)-2-hexenoateS3878T105H2-Hexenoic acid, (3Z)-3-hexen-1-yl ester, (2E)-(Z)-3-Hexenyl (E)-2-hexenoate [FIFH]DTXSID001018195
Show more names
3-HEXENYL2-HEXENOATEC3 HEXENYL T2 HEXENOATECis-3-Hexenyl-2-Hexenoatecis-3-Hexenyl (E)-2-hexenoatecis-3-Hexenyl-trans-2-hexenoat(3Z)-3-Hexenyl (2E)-2-hexenoate(Z)-3-hexen-1-yl (E)-2-hexenoate
3-HEXENYL TRANS-2-HEXENOATE, CIS-(Z)-3-HEXENYL (E)-2-HEXENOATE [FHFI](Z)-3-Hexenyl (E)-2-hexenoate (FIFH)RefChem:502191DTXCID801476438(3Z)-3-Hexen-1-yl (2E)-2-hexenoate610-995-9[(Z)-hex-3-enyl] (E)-hex-2-enoate
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 192
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.897-0.905
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents
soluble (in ethanol)
Boiling Point
114.00 to 115.00 °C. @ 15.00 mm Hg
114-115 °C (15 mm Hg)
Refractive Index1.453-1.461
Physical DescriptionClear colourless liquid; fruity aroma
Physicochemical properties
- Boiling point
- 264 ℃ · 264℃
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 ClassificationNot Classified
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Hexenoic acid, (3Z)-3-hexenyl ester, (2E)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
Applications
UsesAroma compound of spring green tea.
Suppliers34 total
湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [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]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
JINING XINHE CHEMICAL CO., LTD+8615318402391 · [email protected]
吉良化学21-62165282 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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