4-propoxyphenyl 4-(4-pentylcyclohexyl)benzoate

• ChemBase ID: 299333
• Molecular Formular: C27H36O3
• Molecular Mass: 408.57294
• Monoisotopic Mass: 408.26644501
• SMILES: CCCCCC1CCC(CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)OCCC
• Canonical SMILES: CCCCCC1CCC(CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)OCCC
• InChI: InChI=1S/C27H36O3/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27(28)30-26-18-16-25(17-19-26)29-20-4-2/h12-19,21-22H,3-11,20H2,1-2H3
• InChIKey: KYLIOTOFNDEVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxyphenyl 4-(4-pentylcyclohexyl)benzoate
• IUPAC Traditional name: 4-propoxyphenyl 4-(4-pentylcyclohexyl)benzoate
• Synonyms: trans-4-(4-n-Pentylcyclohexyl)benzoic acid 4-n-propoxyphenyl ester; 4-n-Propoxyphenyl trans-4-(4-n-pentylcyclohexyl)benzoate

Database IDs

• CAS Number: 84600-99-7
• MDL Number: MFCD09952990
• PubChem SID: 180684864
• PubChem CID: 23335033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.536623
• LogD (pH = 7.4): 8.536623
• Log P: 8.536623
• Molar Refractivity: 122.7409 cm^3
• Polarizability: 48.153885 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%