1-benzyl 6-octyl hexanedioate

• ChemBase ID: 290064
• Molecular Formular: C21H32O4
• Molecular Mass: 348.47638
• Monoisotopic Mass: 348.2300595
• SMILES: O=C(OCCCCCCCC)CCCCC(=O)OCc1ccccc1
• Canonical SMILES: CCCCCCCCOC(=O)CCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H32O4/c1-2-3-4-5-6-12-17-24-20(22)15-10-11-16-21(23)25-18-19-13-8-7-9-14-19/h7-9,13-14H,2-6,10-12,15-18H2,1H3
• InChIKey: DECACTMEFWAFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 6-octyl hexanedioate
• IUPAC Traditional name: 1-benzyl 6-octyl hexanedioate
• Synonyms: Benzyl octyl adipate

Database IDs

• CAS Number: 3089-55-2
• PubChem SID: 180675595
• PubChem CID: 76534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6090894
• LogD (pH = 7.4): 5.6090894
• Log P: 5.6090894
• Molar Refractivity: 99.1674 cm^3
• Polarizability: 39.475502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%