Basic information
- CAS
2396-85-2- Standard SMILES
CCCCCC=CC(=O)OC- InChIKey
CJBQSBZJDJHMLF-UHFFFAOYSA-N- Molecular formula
- C9H16O2
- Average molar mass
- 156.22 g/mol
- Monoisotopic mass
- 156.11502975
Overview
2-Octenoic acid, methyl ester has been reported in Annona muricata and Tricholoma matsutake with data available.
Names & identifiers
- Preferred name
- 2-Octenoic acid, methyl ester
- IUPAC
- methyl oct-2-enoate
- English name
- trans-2-Octenoic acid methyl ester
- Molecular formula
- C9H16O2
- Molecular weight
- 156.22
Names & synonyms
2-Octenoic acid, methyl esterMethyl (E)-2-octenoate2-Octenoic acid methyl esterSCHEMBL1404268DTXSID7062378SCHEMBL16287833CJBQSBZJDJHMLF-UHFFFAOYSA-NNS00021905Einecs 219-259-82-Octenoicacidmethylester
Database identifiers
- CAS
2396-85-2- PubChem CID
- 61313
- DTXSID
DTXSID7062378
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 128
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Physicochemical properties
- Boiling point
- 53 · 53-56 °C(Press: 0.9 Torr)
- Density
- 0.896 · 0.896±0.06 g/cm3(Predicted)
- FEMA
- 3712 · 3712 | METHYL TRANS-2-OCTENOATE
- Odor
- 100 % · at 100.00 %. fruity pear skin green cooked
- Odor Type
- fruity
- LogP
- 3.335 · 3.335 (est)
- Substances Added to Food (formerly EAFUS)
- 2 · METHYL 2-OCTENOATE
- FDA UNII
- 9 EN9V40J78 · 9EN9V40J78
- EPA Substance Registry System
- 2 · 2-Octenoic acid, methyl ester (2396-85-2)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: 2-Octenoic acid, methyl ester
2-Octenoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Octenoic acid, methyl ester: ACTIVE
Applications
OccurrenceReported found in stored hops, matsutake, Bartlett pears, soursop, hop oil and mountain papaya.
Suppliers7 total
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]
安徽进博香料有限公司15102127101 15556562013 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
湖北美索伦科技有限公司13419562052 13419562052 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Additional notes
DefinitionChEBI: Methyl 2-octenoate is a fatty acid ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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