ethyl heptadecanoate

• ChemBase ID: 112540
• Molecular Formular: C19H38O2
• Molecular Mass: 298.50382
• Monoisotopic Mass: 298.28718046
• SMILES: CCCCCCCCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h3-18H2,1-2H3
• InChIKey: KNXMUFRWYNVISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl heptadecanoate
• IUPAC Traditional name: ethyl margarate
• Synonyms: ETHYL HEPTADECANOATE

Database IDs

• CAS Number: 14010-23-2
• PubChem SID: 162097672
• PubChem CID: 26397

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.2038536
• LogD (pH = 7.4): 7.2038536
• Log P: 7.2038536
• Molar Refractivity: 91.2023 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: 27°C