Methyl 2-hexenoate

HCID 61310CAS 2396-77-2
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCC=CC(=O)OC
InChIKey
GFUGBRNILVVWIE-UHFFFAOYSA-N
Molecular formula
C7H12O2
Average molar mass
128.17 g/mol
Monoisotopic mass
128.08372962

Overview

Methyl 2-hexenoate has been reported in Annona muricata and Carica papaya with data available.

Names & identifiers

Preferred name
Methyl 2-hexenoate
IUPAC
methyl hex-2-enoate

Names & synonyms

methyl hex-2-enoate2-Hexenoic acid, methyl ester2396-77-2Methyl beta-propylacrylateUNII-Q6M9281R5YFEMA No. 2709AI3-36590DTXSID2062375Q6M9281R5YMethyl hex-2-enoic acidRefChem:157339DTXCID5036975
Show more names
(E,Z)-METHYL 2-HEXENOATEMETHYL 2-HEXENOATE [FHFI]METHYL 2-HEXENOATE, (2E,2Z)-607-296-6925-056-1METHYL 2-HEXENOATEMFCD00048798methyl hexaenoate

Database identifiers

CAS
2396-77-2
PubChem CID
61310
DTXSID
DTXSID2062375
EC Number
607-296-6、925-056-1

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
9

Experimental & physicochemical properties

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.911-0.916
Flavoring AgentsEU Flavoring substances
Solubility · 2 items

Very slightly soluble in water; soluble in oils

Soluble (in ethanol)

Boiling Point168-170 °C
Refractive Index1.423-1.429

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 156 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: 2-Hexenoic acid, methyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Hexenoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Chemistry & industry

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2-Hexenoic acid, methyl ester: ACTIVE

Related reactions

2 records
New reaction record

Linked notes

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