potassium (1-13C)octadec-9-enoate

• ChemBase ID: 135113
• Molecular Formular: C18H33KO2
• Molecular Mass: 321.54437484
• Monoisotopic Mass: 321.21511681
• SMILES: CCCCCCCC/C=C/CCCCCCC[13C](=O)[O-].[K+]
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCC[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/i18+1
• InChIKey: MLICVSDCCDDWMD-NKRUHRTMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (1-^1^3C)octadec-9-enoate
• IUPAC Traditional name: potassium (1-^1^3C)octadec-9-enoate
• Synonyms: Oleic acid-1-13C potassium salt; Potassium oleate-1-13C; 油酸-1-13C 钾盐; 油酸钾-1-13C

Database IDs

• MDL Number: MFCD04118186
• PubChem SID: 162229388
• PubChem CID: 71309092

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+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 320.56 by atom % calculation
• Linear Formula: CH3(CH2)7CH=CH(CH2)713CO2K

DETAILS

Sigma Aldrich - 605778

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.