4-butoxyphenyl 4-[(1s,4r*)-4-pentylcyclohexyl]benzoate

• ChemBase ID: 795820
• Molecular Formular: C28H38O3
• Molecular Mass: 422.59952
• Monoisotopic Mass: 422.28209508
• SMILES: c1(C(=O)Oc2ccc(cc2)OCCCC)ccc(cc1)[C@@H]1CC[C@H](CC1)CCCCC
• Canonical SMILES: CCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)OCCCC
• InChI: InChI=1S/C28H38O3/c1-3-5-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)28(29)31-27-19-17-26(18-20-27)30-21-6-4-2/h13-20,22-23H,3-12,21H2,1-2H3/t22-,23-
• InChIKey: DDSVVIPTUMVQHZ-YHBQERECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxyphenyl 4-[(1s,4r*)-4-pentylcyclohexyl]benzoate
• IUPAC Traditional name: 4-butoxyphenyl 4-[(1s,4r*)-4-pentylcyclohexyl]benzoate
• Synonyms: 4-Butoxyphenyl 4-(trans-4-pentylcyclohexyl)benzoate

Database IDs

• CAS Number: 84600-98-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.981192
• LogD (pH = 7.4): 8.981192
• Log P: 8.981192
• Molar Refractivity: 127.3419 cm^3
• Polarizability: 49.99924 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%