1-(4-ethylphenyl)ethan-1-one

• ChemBase ID: 108267
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: CCc1ccc(cc1)C(=O)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3
• InChIKey: NODGRWCMFMEGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)ethan-1-one
• IUPAC Traditional name: 4-ethylacetophenone
• Synonyms: 1-(4-ethylphenyl)ethanone; P-ETHYLACETOPHENONE; 4′-Ethylacetophenone; 4'-Ethylacetophenone; 4′-乙基苯乙酮; 4'-乙基苯乙酮

Database IDs

• CAS Number: 937-30-4
• EC Number: 213-326-5
• MDL Number: MFCD00009262
• Beilstein Number: 1906029
• PubChem SID: 162094290; 24853588
• PubChem CID: 13642

CALCULATED PROPERTIES

• Acid pKa: 16.228277
• 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: 17.684391 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20.6 °C(lit.)
• Boiling Point: 125 °C/20 mmHg(lit.); 239°C
• Flash Point: 195.8 °F; 90°C(194°F); 91 °C
• Density: 0.991; 0.993 g/mL at 25 °C(lit.)
• Refractive Index: 1.5293; n20/D 1.5293(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 97%
• Linear Formula: C2H5C6H4COCH3

DETAILS

MP Biomedicals - 05206729

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 226750

Packaging
100 g in glass bottle