octan-3-yl hexadecanoate

• ChemBase ID: 127347
• Molecular Formular: C24H48O2
• Molecular Mass: 368.63672
• Monoisotopic Mass: 368.36543078
• SMILES: O=C(OC(CCCCC)CC)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CC
• InChI: InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-22-24(25)26-23(6-3)21-19-8-5-2/h23H,4-22H2,1-3H3
• InChIKey: GJQLBGWSDGMZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-3-yl hexadecanoate
• IUPAC Traditional name: ethylhexyl palmitate
• Synonyms: Octyl palmitate; Ethylhexyl palmitate

Database IDs

• CAS Number: 29806-73-3
• PubChem SID: 162221668
• PubChem CID: 10474217
• Chemspider ID: 8649628
• Unique Ingredient Identifier: 2865993309
• Wikipedia Title: Ethylhexyl_palmitate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.55461
• LogD (pH = 7.4): 9.55461
• Log P: 9.55461
• Molar Refractivity: 113.8711 cm^3
• Polarizability: 45.73688 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false