methyl (1-13C)octadecanoate

• ChemBase ID: 174223
• Molecular Formular: C19H38O2
• Molecular Mass: 299.49647484
• Monoisotopic Mass: 299.29053529
• SMILES: [13C](=O)(CCCCCCCCCCCCCCCCC)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCC[13C](=O)OC
• InChI: InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3/i19+1
• InChIKey: HPEUJPJOZXNMSJ-QHPTYGIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1-^1^3C)octadecanoate
• IUPAC Traditional name: methyl (1-^1^3C)octadecanoate
• Synonyms: Octadecanoic-1-13C Acid Methyl Ester; Methyl Stearate-1-13C

Database IDs

• CAS Number: 167388-13-8
• PubChem SID: 164230133
• PubChem CID: 46782302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.291614
• LogD (pH = 7.4): 7.291614
• Log P: 7.291614
• Molar Refractivity: 91.0547 cm^3
• Polarizability: 36.50831 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 40-42°C