(15,16-13C2)hexadecanoic acid

• ChemBase ID: 134664
• Molecular Formular: C16H32O2
• Molecular Mass: 258.40938968
• Monoisotopic Mass: 258.24693994
• SMILES: [13CH3][13CH2]CCCCCCCCCCCCCC(=O)O
• Canonical SMILES: [13CH3][13CH2]CCCCCCCCCCCCCC(=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+1,2+1
• InChIKey: IPCSVZSSVZVIGE-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15,16-^1^3C₂)hexadecanoic acid
• IUPAC Traditional name: (15,16-^1^3C₂)hexadecanoic acid
• Synonyms: Hexadecanoic acid-15,16-13C2; Palmitic acid-15,16-13C2; 十六烷酸-15,16-13C2; 棕榈酸-15,16-13C2

Database IDs

• MDL Number: MFCD01075553
• PubChem SID: 162228940
• PubChem CID: 71308850

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.)
• Mass Shift: M+2

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 258.42 by atom % calculation
• Linear Formula: 13CH313CH2(CH2)13CO2H

DETAILS

Sigma Aldrich - 587761

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.