4-hexylphenyl 4-[(1s,4r*)-4-heptylcyclohexyl]benzoate

• ChemBase ID: 797183
• Molecular Formular: C32H46O2
• Molecular Mass: 462.70644
• Monoisotopic Mass: 462.34978071
• SMILES: c1(C(=O)Oc2ccc(cc2)CCCCCC)ccc(cc1)[C@@H]1CC[C@H](CC1)CCCCCCC
• Canonical SMILES: CCCCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCCC
• InChI: InChI=1S/C32H46O2/c1-3-5-7-9-11-13-26-14-18-28(19-15-26)29-20-22-30(23-21-29)32(33)34-31-24-16-27(17-25-31)12-10-8-6-4-2/h16-17,20-26,28H,3-15,18-19H2,1-2H3/t26-,28-
• InChIKey: QZOWPMMJEZNJLD-FBSWEULCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hexylphenyl 4-[(1s,4r*)-4-heptylcyclohexyl]benzoate
• IUPAC Traditional name: 4-hexylphenyl 4-[(1s,4r*)-4-heptylcyclohexyl]benzoate
• Synonyms: 4-Hexylphenyl 4-(trans-4-heptylcyclohexyl)benzoate

Database IDs

• CAS Number: 84601-00-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.440367
• LogD (pH = 7.4): 11.440367
• Log P: 11.440367
• Molar Refractivity: 144.2533 cm^3
• Polarizability: 56.660828 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%