2-(4-butylphenyl)acetate

• ChemBase ID: 180219
• Molecular Formular: C12H15O2-
• Molecular Mass: 191.2463
• Monoisotopic Mass: 191.10720472
• SMILES: C(=O)([O-])Cc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)CC(=O)[O-]
• InChI: InChI=1S/C12H16O2/c1-2-3-4-10-5-7-11(8-6-10)9-12(13)14/h5-8H,2-4,9H2,1H3,(H,13,14)/p-1
• InChIKey: ROVMLIKBAVUPPB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butylphenyl)acetate
• IUPAC Traditional name: 2-(4-butylphenyl)acetate
• Synonyms: 2-(4-butylphenyl)acetate

Database IDs

• CAS Number: 14377-19-6
• PubChem SID: 164236129
• PubChem CID: 1712192

CALCULATED PROPERTIES

• Acid pKa: 4.5992146
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5069468
• LogD (pH = 7.4): 0.73101777
• Log P: 3.4581215
• Molar Refractivity: 67.0469 cm^3
• Polarizability: 21.698196 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true