1-(3-ethylphenyl)ethan-1-one

• ChemBase ID: 89963
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: O=C(c1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3
• InChIKey: ZRYRILAFFDKOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethylphenyl)ethan-1-one
• IUPAC Traditional name: 3-ethylacetophenone
• Synonyms: 1-(3-Ethylphenyl)ethan-1-one; 3'-Ethylacetophenone; 1-(3-ethylphenyl)ethan-1-one; 1-(3-Ethylphenyl)ethanone

Database IDs

• CAS Number: 22699-70-3
• MDL Number: MFCD00009660
• PubChem SID: 162076818
• PubChem CID: 31493

CALCULATED PROPERTIES

• Acid pKa: 16.11881
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4888835
• LogD (pH = 7.4): 2.4888835
• Log P: 2.4888835
• Molar Refractivity: 46.103 cm^3
• Polarizability: 17.684454 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108°C/15mm

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%