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

• ChemBase ID: 135938
• Molecular Formular: C18H31KO2
• Molecular Mass: 336.40362708
• Monoisotopic Mass: 336.256499
• SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)[O-].[K+]
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)[O-].[K+]
• InChI: InChI=1S/C18H32O2.K/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);/q;+1/p-1/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: BAYJYBALPIYBQQ-ZJSIVOHISA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08702845
• PubChem SID: 162230209
• PubChem CID: 71309499

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7939434
• LogD (pH = 7.4): 4.040287
• Log P: 6.421877
• Molar Refractivity: 99.3559 cm^3
• Polarizability: 33.821545 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• 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 336.25 by atom % calculation
• Linear Formula: 13CH3(13CH2)3(13CH213CH=13CH)2(13CH2)713CO2K

DETAILS

Sigma Aldrich - 605816

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.