(6Z)-octadec-6-enoic acid

• ChemBase ID: 104488
• Molecular Formular: C18H34O2
• Molecular Mass: 282.46136
• Monoisotopic Mass: 282.25588033
• SMILES: O=C(O)CCCC/C=C\CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCC/C=C\CCCCC(=O)O
• InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
• InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6Z)-octadec-6-enoic acid
• IUPAC Traditional name: petroselinic acid
• Synonyms: cis-6-Octadecenoic acid; PETROSELINIC ACID

Database IDs

• CAS Number: 593-39-5
• EC Number: 209-789-8
• PubChem SID: 162092726
• PubChem CID: 5281125

CALCULATED PROPERTIES

• Acid pKa: 4.8858213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.075634
• LogD (pH = 7.4): 4.308317
• Log P: 6.783798
• Molar Refractivity: 87.4022 cm^3
• Polarizability: 34.16541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02156115

(cis-6-Octadecenoic acid)
Free Acid
Purity: 99%
White to light yellow semi-solid

MP Biomedicals - 02156114

Free Acid
Purity: 99%
White powder