1-[4-(3-methylbutoxy)phenyl]ethan-1-one

• ChemBase ID: 229042
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C(=O)(c1ccc(cc1)OCCC(C)C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C13H18O2/c1-10(2)8-9-15-13-6-4-12(5-7-13)11(3)14/h4-7,10H,8-9H2,1-3H3
• InChIKey: TWKSEULACVGBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methylbutoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-methylbutoxy)phenyl]ethanone
• Synonyms: 1-[4-(3-Methyl-butoxy)-phenyl]-ethanone

Database IDs

• CAS Number: 24242-99-7
• MDL Number: MFCD00498066
• PubChem SID: 164284952
• PubChem CID: 2328500

CALCULATED PROPERTIES

• Acid pKa: 16.276026
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9841402
• LogD (pH = 7.4): 2.9841402
• Log P: 2.9841402
• Molar Refractivity: 61.3462 cm^3
• Polarizability: 23.950169 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.787

Product Information

• Purity: 95%