(1-13C)octadeca-9,12,15-trienoic acid

• ChemBase ID: 135718
• Molecular Formular: C18H30O2
• Molecular Mass: 279.42225484
• Monoisotopic Mass: 279.22793504
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCC[13C](=O)O
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCC[13C](=O)O
• InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/i18+1
• InChIKey: DTOSIQBPPRVQHS-CPZJZEHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)octadeca-9,12,15-trienoic acid
• IUPAC Traditional name: (1-^1^3C)octadeca-9,12,15-trienoic acid
• Synonyms: Linolenic Acid-1-13C; Linolenic Acid-1-13C; 亚麻酸-1-13C; 亚麻酸-1-13C

Database IDs

• MDL Number: MFCD17015266
• PubChem SID: 162229991
• PubChem CID: 71309393

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4320216
• LogD (pH = 7.4): 3.6783652
• Log P: 6.059955
• Molar Refractivity: 89.6354 cm^3
• Polarizability: 33.692265 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -11 °C
• Boiling Point: 230-232 °C/1 mmHg
• Density: 0.917 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 279.41
• Linear Formula: CH3(CH2CH=CH)3(CH2)713CO2H

DETAILS

Sigma Aldrich - 694940

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.