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

• ChemBase ID: 259533
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: c1(cc(c(cc1)OCCC(C)C)OC)C(=O)C
• Canonical SMILES: COc1cc(ccc1OCCC(C)C)C(=O)C
• InChI: InChI=1S/C14H20O3/c1-10(2)7-8-17-13-6-5-12(11(3)15)9-14(13)16-4/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: SZTDWEVOYCSIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09944017
• PubChem SID: 164315443
• PubChem CID: 20160654

CALCULATED PROPERTIES

• Acid pKa: 16.142221
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.826469
• LogD (pH = 7.4): 2.826469
• Log P: 2.826469
• Molar Refractivity: 67.8094 cm^3
• Polarizability: 26.462791 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.33

Product Information

• Purity: 95%