(1-13C)tetracosanoic acid

• ChemBase ID: 139105
• Molecular Formular: C24H48O2
• Molecular Mass: 369.62937484
• Monoisotopic Mass: 369.36878561
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC[13C](=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCC[13C](=O)O
• InChI: InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/i24+1
• InChIKey: QZZGJDVWLFXDLK-MCHSYIMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)tetracosanoic acid
• IUPAC Traditional name: (1-^1^3C)tetracosanoic acid
• Synonyms: Tetracosanoic acid-1-13C; 二十四烷酸-1-13C

Database IDs

• CAS Number: 302912-17-0
• MDL Number: MFCD01321413
• PubChem SID: 162233355; 24872832
• PubChem CID: 16213616

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 9.157327
• LogD (pH = 7.4): 7.3981915
• Log P: 9.813132
• Molar Refractivity: 113.8916 cm^3
• Polarizability: 45.474663 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 85-86 °C(lit.)
• Boiling Point: 272 °C/10 mmHg(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 369.66 by atom % calculation
• Linear Formula: CH3(CH2)21CH213CO2H

DETAILS

Sigma Aldrich - 493422

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.