Allyl sorbate

HCID 6435833
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Substructure searchFind similar structures

Basic information

CAS
30895-79-5
Standard SMILES
C=CCOC(=O)/C=C/C=C/C
InChIKey
CVNZYQJBZIJLCL-TWTPFVCWSA-N
Molecular formula
C9H12O2
Average molar mass
152.19 g/mol
Monoisotopic mass
152.08372962

Overview

2-Propenyl 2,4-hexadienoate is a fatty acid ester.

Names & identifiers

Preferred name
Allyl sorbate
IUPAC
prop-2-enyl (2E,4E)-hexa-2,4-dienoate
English name
ALLYL SORBATE
Molecular formula
C9H12O2
Molecular weight
152.19

Names & synonyms

ALLYL SORBATEAllyl 2,4-hexadienoateSorbic acid, allyl esterAllyl hexa-2,4-dienoate2,4-Hexadienoic acid, 2-propenyl ester2,4-Hexadienoic acid, 2-propenyl ester, (2E,4E)-2,4-Hexadienoic acid, 2-propen-1-yl ester, (2E,4E)-EINECS 231-336-82,4-Hexadienoic acid, 2-propenyl ester, (E,E)-2-Propenyl 2,4-hexadienoate, (E,E)-ALLYL SORBATE [FHFI]AI3-21792
Show more names
FEMA 2041Fema no. 2041ALLYL HEXADIENOATE2,4-Hexadienoic acid, 2-propen-1-yl ester
2-Propenyl 2,4-hexadienoate, trans,trans-2-Propen-1-yl (2E,4E)-2,4-hexadienoate437U27070O30895-79-5DTXSID20864080RefChem:554887DTXCID108126317493-75-6

Database identifiers

CAS
30895-79-5、71617-07-7、7493-75-6
PubChem CID
6435833
DTXSID
DTXSID90884391
ChEMBL
CHEMBL246378
ChEBI
CHEBI:179256
UNII
437U27070O
EC Number
231-336-8、275-698-5、695-835-6
Nikkaji
J1.198.438J、J60.755J

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
11

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.945 -0.947
Flavoring AgentsEU Flavoring substances
Solubility · 2 items

Soluble in ethanol

(in ethanol)

Boiling Point67 °C

Physicochemical properties

Boiling point
208.7 · 208.7±9.0 °C(Predicted)
Density
0.934 · 0.934±0.06 g/cm3(Predicted)
FEMA
2041 · 2041 | ALLYL SORBATE
Odor
100 % · at 100.00 %. fruity pineapple
Odor Type
fruity
LogP
2.267 · 2.267 (est)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 2,4-Hexadienoic acid, 2-propenyl ester

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

2,4-Hexadienoic acid, 2-propenyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H319-H335-H315
Precautionary statements
P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Uses & manufacturing

Use Classification · 3 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2,4-Hexadienoic acid, 2-propen-1-yl ester, (2E,4E)-: INACTIVE

Upstream & downstream products

Suppliers2 total

BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]

Additional notes

DefinitionChEBI: 2-Propenyl 2,4-hexadienoate is a fatty acid ester.

Related reactions

1 records
New reaction record

Compound notes

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