4-(hexyloxy)phenyl 4-[(1s,4r*)-4-butylcyclohexyl]benzoate

• ChemBase ID: 796516
• Molecular Formular: C29H40O3
• Molecular Mass: 436.6261
• Monoisotopic Mass: 436.29774514
• SMILES: c1(C(=O)Oc2ccc(cc2)OCCCCCC)ccc(cc1)[C@@H]1CC[C@H](CC1)CCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)[C@@H]1CC[C@H](CC1)CCCC
• InChI: InChI=1S/C29H40O3/c1-3-5-7-8-22-31-27-18-20-28(21-19-27)32-29(30)26-16-14-25(15-17-26)24-12-10-23(11-13-24)9-6-4-2/h14-21,23-24H,3-13,22H2,1-2H3/t23-,24-
• InChIKey: BJLBNWHJNQWIMF-RQNOJGIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hexyloxy)phenyl 4-[(1s,4r*)-4-butylcyclohexyl]benzoate
• IUPAC Traditional name: 4-(hexyloxy)phenyl 4-[(1s,4r*)-4-butylcyclohexyl]benzoate
• Synonyms: 4-(Hexyloxy)phenyl 4-(trans-4-butylcyclohexyl)benzoate

Database IDs

• CAS Number: 89331-95-3

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.42576
• LogD (pH = 7.4): 9.42576
• Log P: 9.42576
• Molar Refractivity: 131.9429 cm^3
• Polarizability: 51.844715 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 13

PROPERTIES

Product Information

• Purity: 97%