methyl (9Z)-(1-13C)octadec-9-enoate

• ChemBase ID: 175838
• Molecular Formular: C19H36O2
• Molecular Mass: 297.48059484
• Monoisotopic Mass: 297.27488523
• SMILES: C(CCCCCC/C=C\CCCCCCCC)[13C](=O)OC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCC[13C](=O)OC
• InChI: InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-/i19+1
• InChIKey: QYDYPVFESGNLHU-CNJRKRGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (9Z)-(1-^1^3C)octadec-9-enoate
• IUPAC Traditional name: methyl (9Z)-(1-^1^3C)octadec-9-enoate
• Synonyms: (Z)-9-Octadecenoic-13C Acid Methyl Ester,; Oleic Acid-13C Methyl Ester

Database IDs

• CAS Number: 70491-68-8
• PubChem SID: 164231748
• PubChem CID: 12363970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.9296927
• LogD (pH = 7.4): 6.9296927
• Log P: 6.9296927
• Molar Refractivity: 92.1713 cm^3
• Polarizability: 36.271923 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 218°C/20mm