(16-13C)hexadecanoic acid

• ChemBase ID: 135692
• Molecular Formular: C16H32O2
• Molecular Mass: 257.41673484
• Monoisotopic Mass: 257.2435851
• SMILES: [13CH3]CCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: [13CH3]CCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i1+1
• InChIKey: IPCSVZSSVZVIGE-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (16-^1^3C)hexadecanoic acid
• IUPAC Traditional name: (16-^1^3C)hexadecanoic acid
• Synonyms: Palmitic acid-16-13C,16,16,16-d3; Hexadecanoic acid-16-13C; Palmitic acid-16-13C; 棕榈酸-16-13C,16,16,16-d3; 十六烷酸-16-13C; 棕榈酸-16-13C

Database IDs

• CAS Number: 1217003-57-0; 158045-29-5
• MDL Number: MFCD00145065; MFCD09842724
• PubChem SID: 24881917; 162229965
• PubChem CID: 12358538

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.600777
• LogD (pH = 7.4): 3.8416421
• Log P: 6.2565827
• Molar Refractivity: 77.0836 cm^3
• Polarizability: 30.713764 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 61-64 °C; 61-64 °C(lit.)
• Mass Shift: M+1; 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 257.44 by atom % calculation; mol wt 260.39 by atom % calculation
• Linear Formula: 13CD3(CH2)14CO2H; 13CH3(CH2)14CO2H

DETAILS

Sigma Aldrich - 605646

Packaging
100 mg 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.

Sigma Aldrich - 678309

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.