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

• ChemBase ID: 797245
• Molecular Formular: C26H34O2
• Molecular Mass: 378.54696
• Monoisotopic Mass: 378.25588033
• SMILES: c1(C(=O)Oc2ccc(cc2)CCC)ccc(cc1)[C@@H]1CC[C@H](CC1)CCCC
• Canonical SMILES: CCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CCC
• InChI: InChI=1S/C26H34O2/c1-3-5-7-21-8-12-22(13-9-21)23-14-16-24(17-15-23)26(27)28-25-18-10-20(6-4-2)11-19-25/h10-11,14-19,21-22H,3-9,12-13H2,1-2H3/t21-,22-
• InChIKey: SDVNCRWWXQQQNG-HZCBDIJESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96155-68-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.772954
• LogD (pH = 7.4): 8.772954
• Log P: 8.772954
• Molar Refractivity: 116.6473 cm^3
• Polarizability: 45.58256 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%