ethyl (2H27)tetradecanoate

• ChemBase ID: 168692
• Molecular Formular: C16H32O2
• Molecular Mass: 256.42408
• Monoisotopic Mass: 256.24023026
• SMILES: C(=O)(CCCCCCCCCCCCC)OCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3
• InChIKey: MMKRHZKQPFCLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (^2H₂₇)tetradecanoate
• IUPAC Traditional name: ethyl (^2H₂₇)tetradecanoate
• Synonyms: Tetradecanoic Acid Ethyl Ester-d27; Myristic Acid Ethyl Ester-d27; Ethyl Tetradecanoate-d27; NSC 8917-d27; Nikkol BM-d27; Ethyl Myristate-d27

Database IDs

• PubChem SID: 162262824
• PubChem CID: 71316644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.870147
• LogD (pH = 7.4): 5.870147
• Log P: 5.870147
• Molar Refractivity: 77.3993 cm^3
• Polarizability: 30.972935 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E925183

A labelled component from essential oil of natural hawthorn perfume.

REFERENCES

• Mau, J., et al.: J. Agric. Food Chem., 49, 183 (2001)
• Paine, A., et al.: Hum. Exp. Toxicol., 20, 563 (2001)
• Apostolopoulou, A., et al.: Food Control., 16, 157 (2001)