(9Z)-(1-13C)octadec-9-enoic acid

• ChemBase ID: 175836
• Molecular Formular: C18H34O2
• Molecular Mass: 283.45401484
• Monoisotopic Mass: 283.25923517
• SMILES: C(CCCCCC/C=C\CCCCCCCC)[13C](=O)O
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCC[13C](=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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i18+1
• InChIKey: ZQPPMHVWECSIRJ-OLLJCFGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-(1-^1^3C)octadec-9-enoic acid
• IUPAC Traditional name: (9Z)-(1-^1^3C)octadec-9-enoic acid
• Synonyms: (Z)-9-Octadecenoic Acid-13C; 9Δ-cis-Octadecenoic Acid-13C; Oleic Acid-13C

Database IDs

• CAS Number: 82005-44-5
• PubChem SID: 164231746
• PubChem CID: 13011406

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.155865
• LogD (pH = 7.4): 4.4022083
• 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

Physical Property

• Melting Point: 13.4°C

DETAILS

Toronto Research Chemicals - O524200

Labelled Oleic acid. Obtained by the hydrolysis of various animal and vegetable fats and oils.

REFERENCES

• Brock, K., et al.: Brit. J. Nut., 101, 1228 (2009)
• Soveral, G., et al.: Biochem. Biophys. Res. Comm., 383, 108 (2009)