4-pentylphenyl 4-(4-ethylcyclohexyl)benzoate

• ChemBase ID: 299315
• Molecular Formular: C26H34O2
• Molecular Mass: 378.54696
• Monoisotopic Mass: 378.25588033
• SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CC
• Canonical SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CC
• InChI: InChI=1S/C26H34O2/c1-3-5-6-7-21-10-18-25(19-11-21)28-26(27)24-16-14-23(15-17-24)22-12-8-20(4-2)9-13-22/h10-11,14-20,22H,3-9,12-13H2,1-2H3
• InChIKey: NSTGOKYXHMLIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 122230-64-2
• MDL Number: MFCD09838994
• PubChem SID: 180684846
• PubChem CID: 23334854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.772954
• LogD (pH = 7.4): 8.772954
• Log P: 8.772954
• Molar Refractivity: 116.6473 cm^3
• Polarizability: 45.582546 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%