potassium (1-13C)hexadecanoate

• ChemBase ID: 135926
• Molecular Formular: C16H31KO2
• Molecular Mass: 295.50709484
• Monoisotopic Mass: 295.19946675
• SMILES: CCCCCCCCCCCCCCC[13C](=O)[O-].[K+]
• Canonical SMILES: CCCCCCCCCCCCCCC[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/i16+1
• InChIKey: MQOCIYICOGDBSG-OMVBPHMTSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 201612-58-0
• MDL Number: MFCD01073402
• PubChem SID: 162230197; 24872338
• PubChem CID: 23696279

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+1

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: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 295.53 by atom % calculation
• Linear Formula: CH3(CH2)1413CO2K

DETAILS

Sigma Aldrich - 661481

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 - 489646

Packaging
1 g in glass bottle
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.