Basic information
- CAS
4712-34-9- Standard SMILES
CCCCCCCCCCCC=CCCCCC(=O)O- InChIKey
CNVZJPUDSLNTQU-UHFFFAOYSA-N- Molecular formula
- C18H34O2
- Average molar mass
- 282.5 g/mol
- Monoisotopic mass
- 282.25588032
Overview
octadec-6-enoic acid has been reported in Myrrhis odorata, Carum carvi, and Coriandrum sativum with data available.
Names & identifiers
- Preferred name
- 6-Octadecenoic acid
- IUPAC
- octadec-6-enoic acid
- English name
- petroselinic acid
- Molecular formula
- C18H34O2
- Molecular weight
- 282.46
Names & synonyms
4712-34-9DTXSID008622616-Octadecenoic acidRefChem:1074107DTXCID20811054octadec-6-enoic acid6-Octadecenoic acid, (6Z)-(6E)-6-Octadecenoic acidSCHEMBL141007CNVZJPUDSLNTQU-UHFFFAOYSA-NAAA59340AKOS028109020
Show more names
DB-053370Q27116669
Database identifiers
- CAS
4712-34-9、593-39-5- PubChem CID
- 11634
- DTXSID
DTXSID00862261
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 15
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 234
Experimental & physicochemical properties
Melting Point29.8 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 30 °C · 30 °C
- Boiling point
- 399 · 399.0±11.0 °C(Predicted)
- Density
- 0.899 · 0.899±0.06 g/cm3(Predicted)
- pka
- 4.76 · 4.76±0.10(Predicted)
- LogP
- 7.481 · 7.481 (est)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Suppliers2 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Additional notes
DefinitionChEBI: An octadecenoic acid having a cis- or trans- double bond at position 6.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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