HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Octenoic acid, methyl ester
Einecs 219-259-8 · 2-Octenoicacidmethylester
Identifiers & Physical Properties
| CAS No. | 2396-85-2 |
|---|---|
| Molecular formula | C9H16O2 |
| Average molar mass | 156.22 g/mol |
| Monoisotopic mass | 156.11502975 g/mol |
| SMILES | CCCCCC=CC(=O)OC |
| InChIKey | CJBQSBZJDJHMLF-UHFFFAOYSA-N |
| PubChem CID | 61313 |
| DTXSID | DTXSID7062378 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 26.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 6 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 128 |
| Lipids | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| Boiling point | 53-56 °C(Press: 0.9 Torr) |
| Density | 0.896±0.06 g/cm3(Predicted) |
| FEMA | 3712 | METHYL TRANS-2-OCTENOATE |
| Odor | at 100.00 %. fruity pear skin green cooked |
| Odor type | fruity |
| LogP (partition coefficient) | 3.335 (est) |
| Substances Added to Food (formerly EAFUS) | METHYL 2-OCTENOATE |
| FDA UNII | 9EN9V40J78 |
| EPA Substance Registry System | 2-Octenoic acid, methyl ester (2396-85-2) |
| TSCA inventory status | TSCA listed |
Safety & Regulations
| Regulatory information | Chemical: 2-Octenoic acid, methyl ester2-Octenoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| TSCA inventory status | TSCA listed |
Applications & Uses
Occurrence
Reported found in stored hops, matsutake, Bartlett pears, soursop, hop oil and mountain papaya.