potassium (1,2,3,7,8-13C5)octadec-9-enoate

• ChemBase ID: 136481
• Molecular Formular: C18H33KO2
• Molecular Mass: 325.51499419
• Monoisotopic Mass: 325.22853617
• SMILES: CCCCCCCC/C=C/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)[O-].[K+]
• Canonical SMILES: CCCCCCCC/C=C/[13CH2][13CH2]CCC[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/i11+1,12+1,16+1,17+1,18+1
• InChIKey: MLICVSDCCDDWMD-IZQMALIUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (1,2,3,7,8-^1^3C₅)octadec-9-enoate
• IUPAC Traditional name: potassium (1,2,3,7,8-^1^3C₅)octadec-9-enoate
• Synonyms: Oleic acid-1,2,3,7,8-13C5 potassium salt; Potassium oleate-1,2,3,7,8-13C5

Database IDs

• MDL Number: MFCD19704789
• PubChem SID: 162230751
• PubChem CID: 71309848

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

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• 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
• Mol. Weight: mol wt 325.47 by atom % calculation
• Linear Formula: CH3(CH2)7CH=CH(13CH2)2(CH2)3(13CH2)213CO2K

DETAILS

Sigma Aldrich - 739693

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.