4-pentylphenyl 4-(4-pentylcyclohexyl)benzoate

• ChemBase ID: 299250
• Molecular Formular: C29H40O2
• Molecular Mass: 420.6267
• Monoisotopic Mass: 420.30283052
• SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CCCCC
• Canonical SMILES: CCCCCC1CCC(CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC
• InChI: InChI=1S/C29H40O2/c1-3-5-7-9-23-11-15-25(16-12-23)26-17-19-27(20-18-26)29(30)31-28-21-13-24(14-22-28)10-8-6-4-2/h13-14,17-23,25H,3-12,15-16H2,1-2H3
• InChIKey: ILPSJDLONAPDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81929-44-4
• MDL Number: MFCD11053462
• PubChem SID: 180684781
• PubChem CID: 17991625

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.10666
• LogD (pH = 7.4): 10.10666
• Log P: 10.10666
• Molar Refractivity: 130.4503 cm^3
• Polarizability: 51.12148 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%