4-pentylphenyl 4-(4-butylcyclohexyl)benzoate

• ChemBase ID: 299214
• Molecular Formular: C28H38O2
• Molecular Mass: 406.60012
• Monoisotopic Mass: 406.28718046
• SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CCCC
• Canonical SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CCCC
• InChI: InChI=1S/C28H38O2/c1-3-5-7-9-23-12-20-27(21-13-23)30-28(29)26-18-16-25(17-19-26)24-14-10-22(11-15-24)8-6-4-2/h12-13,16-22,24H,3-11,14-15H2,1-2H3
• InChIKey: QIEMVWGALIVVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90937-41-0
• MDL Number: MFCD09952997
• PubChem SID: 180684745
• PubChem CID: 23335035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.662091
• LogD (pH = 7.4): 9.662091
• Log P: 9.662091
• Molar Refractivity: 125.8493 cm^3
• Polarizability: 49.275116 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%