1-(3-ethoxyphenyl)ethan-1-one

• ChemBase ID: 27468
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(C(=O)C)cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)C(=O)C
• InChI: InChI=1S/C10H12O2/c1-3-12-10-6-4-5-9(7-10)8(2)11/h4-7H,3H2,1-2H3
• InChIKey: RUWWFEHTGUJEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-ethoxyphenyl)ethanone
• Synonyms: 1-(3-Ethoxyphenyl)ethanone; 1-(3-ethoxyphenyl)ethan-1-one

Database IDs

• CAS Number: 52600-91-6
• MDL Number: MFCD01921953
• PubChem SID: 160990775
• PubChem CID: 3770250

CALCULATED PROPERTIES

• Acid pKa: 15.953639
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7300301
• LogD (pH = 7.4): 1.7300301
• Log P: 1.7300301
• Molar Refractivity: 47.6726 cm^3
• Polarizability: 18.419645 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.33

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%