2-ethylhexyl octadecanoate

• ChemBase ID: 294272
• Molecular Formular: C26H52O2
• Molecular Mass: 396.68988
• Monoisotopic Mass: 396.3967309
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CCCC)CC
• InChI: InChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h25H,4-24H2,1-3H3
• InChIKey: OPJWPPVYCOPDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl octadecanoate
• IUPAC Traditional name: 2-ethylhexyl octadecanoate
• Synonyms: 2-Ethylhexyl stearate

Database IDs

• CAS Number: 22047-49-0
• MDL Number: MFCD00072275
• PubChem SID: 180679803
• PubChem CID: 13132266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.314192
• LogD (pH = 7.4): 10.314192
• Log P: 10.314192
• Molar Refractivity: 123.2029 cm^3
• Polarizability: 49.428974 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%