4-(pentyloxy)phenyl 4-(4-pentylcyclohexyl)benzoate

• ChemBase ID: 299256
• Molecular Formular: C29H40O3
• Molecular Mass: 436.6261
• Monoisotopic Mass: 436.29774514
• SMILES: CCCCCC1CCC(CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CCCCC
• InChI: InChI=1S/C29H40O3/c1-3-5-7-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)29(30)32-28-20-18-27(19-21-28)31-22-8-6-4-2/h14-21,23-24H,3-13,22H2,1-2H3
• InChIKey: BJNNOFQXTSZGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84601-01-4
• MDL Number: MFCD09952992
• PubChem SID: 180684787
• PubChem CID: 23334512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.42576
• LogD (pH = 7.4): 9.42576
• Log P: 9.42576
• Molar Refractivity: 131.9429 cm^3
• Polarizability: 51.844715 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%