(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadeca-9,12-dienoic acid

• ChemBase ID: 139771
• Molecular Formular: C18H32O2
• Molecular Mass: 298.31326708
• Monoisotopic Mass: 298.30061735
• SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O
• InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1
• InChIKey: OYHQOLUKZRVURQ-HXPQJNGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadeca-9,12-dienoic acid
• IUPAC Traditional name: (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadeca-9,12-dienoic acid
• Synonyms: Linoleic acid-13C18; 亚油酸-13C18

Database IDs

• MDL Number: MFCD01075561
• PubChem SID: 162234019
• PubChem CID: 71309500

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7939434
• LogD (pH = 7.4): 4.040287
• Log P: 6.421877
• Molar Refractivity: 88.5188 cm^3
• Polarizability: 33.928547 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -5 °C
• Boiling Point: 229-230 °C/16 mmHg
• Density: 0.957 g/mL at 25 °C
• Mass Shift: M+18

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 298.16 by atom % calculation
• Linear Formula: 13CH3(13CH2)413CH=13CH13CH213CH=13CH(13CH2)713CO2H

DETAILS

Sigma Aldrich - 605735

Packaging
100 mg in ampule
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.