(1,2,3,4-13C4)hexadecanoic acid

• ChemBase ID: 147645
• Molecular Formular: C16H32O2
• Molecular Mass: 260.39469935
• Monoisotopic Mass: 260.25364962
• SMILES: CCCCCCCCCCCC[13CH2][13CH2][13CH2][13C](=O)O
• Canonical SMILES: CCCCCCCCCCCC[13CH2][13CH2][13CH2][13C](=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)/i13+1,14+1,15+1,16+1
• InChIKey: IPCSVZSSVZVIGE-FIZPRHLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4-^1^3C₄)hexadecanoic acid
• IUPAC Traditional name: (1,2,3,4-^1^3C₄)hexadecanoic acid
• Synonyms: Hexadecanoic acid-1,2,3,4-13C4; Palmitic acid-1,2,3,4-13C4; 十六酸-1,2,3,4-13C4; 棕榈酸-1,2,3,4-13C4

Database IDs

• MDL Number: MFCD00190320
• PubChem SID: 162241832; 24872497
• PubChem CID: 16213444

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+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

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 260.38 by atom % calculation
• Linear Formula: CH3(CH2)11(13CH2)313CO2H

DETAILS

Sigma Aldrich - 489611

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.