potassium (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate

• ChemBase ID: 135115
• Molecular Formular: C16H31KO2
• Molecular Mass: 310.39691741
• Monoisotopic Mass: 310.24978932
• SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)[O-].[K+]
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][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/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1
• InChIKey: MQOCIYICOGDBSG-SJIUKAAASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-^1^3C₁₆)hexadecanoate
• IUPAC Traditional name: potassium (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-^1^3C₁₆)hexadecanoate
• Synonyms: Hexadecanoic acid-13C16 potassium salt; Palmitic acid-13C16 potassium salt; Potassium hexadecanoate-13C16; Potassium palmitate-13C16; 十六烷酸-13C16 钾盐; 十六烷酸钾-13C16; 棕榈酸-13C16 钾盐

Database IDs

• MDL Number: MFCD04118185
• PubChem SID: 162229390
• PubChem CID: 71309095

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(lit.)
• Mass Shift: M+16

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

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 310.24 by atom % calculation; mol wt 310.26 by atom % calculation
• Linear Formula: 13CH3(13CH2)1413CO2K

DETAILS

Sigma Aldrich - 687871

包装
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 - 605751

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.