potassium (1,2,3,4-13C4)hexadecanoate

• ChemBase ID: 135114
• Molecular Formular: C16H31KO2
• Molecular Mass: 298.48505935
• Monoisotopic Mass: 298.20953126
• SMILES: CCCCCCCCCCCC[13CH2][13CH2][13CH2][13C](=O)[O-].[K+]
• Canonical SMILES: CCCCCCCCCCCC[13CH2][13CH2][13CH2][13C](=O)[O-].[K+]
• InChI: InChI=1S/C16H32O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);/q;+1/p-1/i13+1,14+1,15+1,16+1
• InChIKey: MQOCIYICOGDBSG-OZGJQOAZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (1,2,3,4-^1^3C₄)hexadecanoate
• IUPAC Traditional name: potassium (1,2,3,4-^1^3C₄)hexadecanoate
• Synonyms: Hexadecanoic acid-1,2,3,4-13C4 potassium salt; Palmitic acid-1,2,3,4-13C4 potassium salt; Potassium hexadecanoate-1,2,3,4-13C4; Potassium palmitate-1,2,3,4-13C4; 十六烷酸-1,2,3,4-13C4 钾盐; 十六烷酸钾-1,2,3,4-13C4; 棕榈酸-1,2,3,4-13C4 钾盐; 棕榈酸钾-1,2,3,4-13C4

Database IDs

• CAS Number: 1173021-82-3
• MDL Number: MFCD04118188
• PubChem SID: 162229389
• PubChem CID: 71309094

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.600777
• LogD (pH = 7.4): 3.8416421
• Log P: 6.2565827
• Molar Refractivity: 87.9207 cm^3
• Polarizability: 30.60571 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 285 °C (dec.)(lit.)
• Mass Shift: M+4

Safety Information

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

Product Information

• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 298.47 by atom % calculation
• Linear Formula: CH3(CH2)11(13CH2)313CO2K

DETAILS

Sigma Aldrich - 605808

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.