4-(pentyloxy)phenyl 4-(4-ethylcyclohexyl)benzoate

• ChemBase ID: 299201
• Molecular Formular: C26H34O3
• Molecular Mass: 394.54636
• Monoisotopic Mass: 394.25079495
• SMILES: CCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CC
• Canonical SMILES: CCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CC
• InChI: InChI=1S/C26H34O3/c1-3-5-6-19-28-24-15-17-25(18-16-24)29-26(27)23-13-11-22(12-14-23)21-9-7-20(4-2)8-10-21/h11-18,20-21H,3-10,19H2,1-2H3
• InChIKey: TVGGUMHWNHJXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22581220
• PubChem SID: 180684732
• PubChem CID: 23334844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.092054
• LogD (pH = 7.4): 8.092054
• Log P: 8.092054
• Molar Refractivity: 118.1399 cm^3
• Polarizability: 46.30865 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%