4-pentylphenyl 4-(4-propylcyclohexyl)benzoate

• ChemBase ID: 299202
• Molecular Formular: C27H36O2
• Molecular Mass: 392.57354
• Monoisotopic Mass: 392.27153039
• SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CCC
• Canonical SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CCC
• InChI: InChI=1S/C27H36O2/c1-3-5-6-8-22-11-19-26(20-12-22)29-27(28)25-17-15-24(16-18-25)23-13-9-21(7-4-2)10-14-23/h11-12,15-21,23H,3-10,13-14H2,1-2H3
• InChIKey: IWQWRFCCDBDLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylphenyl 4-(4-propylcyclohexyl)benzoate
• IUPAC Traditional name: 4-pentylphenyl 4-(4-propylcyclohexyl)benzoate
• Synonyms: trans-4-(4-n-Propylcyclohexyl)benzoic acid 4-n-pentylphenyl ester; 4-n-Pentylphenyl trans-4-(4-n-propylcyclohexyl)benzoate

Database IDs

• CAS Number: 81929-40-0
• MDL Number: MFCD09952984
• PubChem SID: 180684733
• PubChem CID: 3315466

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.217523
• LogD (pH = 7.4): 9.217523
• Log P: 9.217523
• Molar Refractivity: 121.2483 cm^3
• Polarizability: 47.428802 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%