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

• ChemBase ID: 135866
• Molecular Formular: C18H33KO2
• Molecular Mass: 338.41950708
• Monoisotopic Mass: 338.27214906
• SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)[O-].[K+]
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)[O-].[K+]
• InChI: InChI=1S/C18H34O2.K/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);/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: MLICVSDCCDDWMD-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)octadec-9-enoate
• IUPAC Traditional name: potassium (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadec-9-enoate
• Synonyms: Oleic acid-13C18 potassium salt; Potassium oleate-13C18; 油酸-13C18 钾盐; 油酸钾-13C18

Database IDs

• MDL Number: MFCD15144824
• PubChem SID: 162230137
• PubChem CID: 71309453

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.155865
• LogD (pH = 7.4): 4.4022083
• Log P: 6.783798
• Molar Refractivity: 98.2393 cm^3
• Polarizability: 34.058086 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 140 °C; 284 °F
• Mass Shift: M+18

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 338.24 by atom % calculation
• Linear Formula: 13CH3(13CH2)713CH=13CH(13CH2)713CO2K

DETAILS

Sigma Aldrich - 714348

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.

Sigma Aldrich - 714313

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.