4-methylphenyl octanoate

• ChemBase ID: 106892
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: CCCCCCCC(=O)Oc1ccc(C)cc1
• Canonical SMILES: CCCCCCCC(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3
• InChIKey: ALRYNTSLFYRKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl octanoate
• IUPAC Traditional name: 4-methylphenyl octanoate
• Synonyms: p-CRESYL CAPRYLATE

Database IDs

• CAS Number: 59558-23-5
• PubChem SID: 162087721
• PubChem CID: 43046

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0173073
• LogD (pH = 7.4): 5.0173073
• Log P: 5.0173073
• Molar Refractivity: 69.8635 cm^3
• Polarizability: 27.57731 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05201787

MP Biomedicals Rare Chemical collection