Basic information
- CAS
2396-78-3- Standard SMILES
CCC=CCC(=O)OC- InChIKey
XEAIHUDTEINXFG-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Overview
Methyl hex-3-enoate has been reported in Annona muricata and Nicotiana tabacum with data available.
Names & identifiers
- Preferred name
- Methyl 3-hexenoate
- IUPAC
- methyl hex-3-enoate
- English name
- Methyl hex-3-enoate
- Molecular formula
- C7H12O2
- Molecular weight
- 128.17
Names & synonyms
METHYL 3-HEXENOATEDTXSID7062376RefChem:1089412DTXCID0036976219-256-12396-78-33-Hexenoic acid, methyl ester5B8F9YC2ZNFEMA No. 3364Methyl hex-3-enoate3-Hexenoic acid methyl esterSCHEMBL872828
Show more names
FEMA 3364Einecs 219-256-1METHYL-3-HEXENOATEMETHYL 3 HEXANOATE88+%trans-isomeresMETHYL T3 HEXENOATEMethyl hydrosorbateMethyl (3E)-3-hexenoate
SCHEMBL6973325SCHEMBL16288122NS00021904
Database identifiers
- CAS
2396-78-3- PubChem CID
- 61311
- DTXSID
DTXSID7062376- EC Number
- 219-256-1
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 105
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Methyl 3-hexenoate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.912-0.922 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point156 °C
Refractive Index1.422-1.428
Physical Descriptioncolourless liquid
Physicochemical properties
- Melting point
- -62.68 °C · -62.68°C (estimate)
- Boiling point
- 169 °C · 169 °C (lit.)
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
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 1417 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 3-Hexenoic acid, methyl ester
3-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%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272
- hs_code
- 29161900
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H225
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
Chemistry & industry
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Hexenoic acid, methyl ester: ACTIVE
Applications
DescriptionPrepared by selective hydrogenation of methyl sorbate; from 3-hexenoic acid and methanol in the presence of BF3.
OccurrenceReported found as a volatile component in cayenne and pineapple. Also reported found in prickly pear, soursop, mountain papaya, guava and Virginia tobacco.
Upstream & downstream products
Downstream products
Suppliers48 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Hebei baicao biology science and technology co., ltd+86-19131911055 17824879454 · [email protected]
巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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