(2-13C)hexadecanoic acid

• ChemBase ID: 138012
• Molecular Formular: C16H32O2
• Molecular Mass: 257.41673484
• Monoisotopic Mass: 257.2435851
• SMILES: CCCCCCCCCCCCCC[13CH2]C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCC[13CH2]C(=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)/i15+1
• InChIKey: IPCSVZSSVZVIGE-XPOOIHDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C)hexadecanoic acid
• IUPAC Traditional name: (2-^1^3C)hexadecanoic acid
• Synonyms: Hexadecanoic acid-2-13C; Palmitic acid-2-13C; 十六酸-2-13C; 棕榈酸-2-13C

Database IDs

• CAS Number: 287100-87-2
• MDL Number: MFCD00083983
• PubChem SID: 162232271; 24872775
• PubChem CID: 16213579

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(lit.)
• Flash Point: 206 °C; 402.8 °F
• 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: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 257.44 by atom % calculation
• Linear Formula: CH3(CH2)1313CH2CO2H

DETAILS

Sigma Aldrich - 492752

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.