4-propylphenyl 4-(4-propylcyclohexyl)benzoate

• ChemBase ID: 299390
• Molecular Formular: C25H32O2
• Molecular Mass: 364.52038
• Monoisotopic Mass: 364.24023026
• SMILES: CCCc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CCC
• Canonical SMILES: CCCC1CCC(CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CCC
• InChI: InChI=1S/C25H32O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h9-10,13-19,21H,3-8,11-12H2,1-2H3
• InChIKey: TVAPGSSMRUFIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylphenyl 4-(4-propylcyclohexyl)benzoate
• IUPAC Traditional name: 4-propylphenyl 4-(4-propylcyclohexyl)benzoate
• Synonyms: trans-4-(4-n-Propylcyclohexyl)benzoic acid 4-n-propylphenyl ester; 4-n-Propylphenyl trans-4-(4-n-propylcyclohexyl)benzoate

Database IDs

• CAS Number: 72928-02-0
• EC Number: 277-043-9
• MDL Number: MFCD01941025
• PubChem SID: 180684921
• PubChem CID: 175287

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.328385
• LogD (pH = 7.4): 8.328385
• Log P: 8.328385
• Molar Refractivity: 112.0463 cm^3
• Polarizability: 43.73637 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%