potassium (2,2-2H2)hexadecanoate

• ChemBase ID: 137577
• Molecular Formular: C16H31KO2
• Molecular Mass: 294.51444
• Monoisotopic Mass: 294.19611191
• SMILES: C(CCCCCCCCCCCCCC)C(=O)[O-].[K+]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=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
• InChIKey: MQOCIYICOGDBSG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2,2-^2H₂)hexadecanoate
• IUPAC Traditional name: potassium (2,2-^2H₂)hexadecanoate
• Synonyms: Hexadecanoic acid-2,2-d2 potassium salt; Palmitic acid-2,2-d2 potassium salt; Potassium hexadecanoate-2,2-d2; Potassium palmitate-2,2-d2; 十六烷酸-2,2-d2 钾盐; 十六烷酸钾-2,2-d2; 棕榈酸-2,2-d2 钾盐; 棕榈酸钾-2,2-d2

Database IDs

• CAS Number: 203805-86-1
• EC Number: 206-988-1
• MDL Number: MFCD01073478
• PubChem SID: 24872340; 162231839
• PubChem CID: 23696280

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+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• 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: 98 atom % D
• Mol. Weight: mol wt 296.53 by atom % calculation
• Linear Formula: CH3(CH2)13CD2CO2K

DETAILS

Sigma Aldrich - 489670

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.