4-(pentyloxy)phenyl 4-(4-butylcyclohexyl)benzoate

• ChemBase ID: 299322
• Molecular Formular: C28H38O3
• Molecular Mass: 422.59952
• Monoisotopic Mass: 422.28209508
• SMILES: CCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CCCC
• InChI: InChI=1S/C28H38O3/c1-3-5-7-21-30-26-17-19-27(20-18-26)31-28(29)25-15-13-24(14-16-25)23-11-9-22(10-12-23)8-6-4-2/h13-20,22-23H,3-12,21H2,1-2H3
• InChIKey: URHOZXIVCLJDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentyloxy)phenyl 4-(4-butylcyclohexyl)benzoate
• IUPAC Traditional name: 4-(pentyloxy)phenyl 4-(4-butylcyclohexyl)benzoate
• Synonyms: trans-4-(4-n-Butylcyclohexyl)benzoic acid 4-n-pentyloxyphenyl ester; 4-n-Pentyloxyphenyl trans-4-(4-n-butylcyclohexyl)benzoate

Database IDs

• MDL Number: MFCD22581229
• PubChem SID: 180684853
• PubChem CID: 23334797

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

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%