1-(2-ethoxyphenyl)ethan-1-one

• ChemBase ID: 7757
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(C(=O)C)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)C
• InChI: InChI=1S/C10H12O2/c1-3-12-10-7-5-4-6-9(10)8(2)11/h4-7H,3H2,1-2H3
• InChIKey: TVGMOUGXQYQZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-ethoxyphenyl)ethanone
• Synonyms: 1-(2-Ethoxyphenyl)ethan-1-one; 2-Acetylphenetole; 2′-Ethoxyacetophenone; 2'-Ethoxyacetophenone; 2'-Ethoxyacetophenone; 2′-乙氧基苯乙酮; 2'-乙氧基苯乙酮

Database IDs

• CAS Number: 14869-39-7; 2142-67-8
• MDL Number: MFCD00017262
• PubChem SID: 160971064; 24874708
• PubChem CID: 578482

CALCULATED PROPERTIES

• Acid pKa: 15.625337
• 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: 18.4216 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40 °C(lit.); 36-40°C; 38-42°C; 43°C
• Boiling Point: 243-244°C; 244°C; 244°C
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.00

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: C2H5OC6H4COCH3

DETAILS

Sigma Aldrich - 549592

Packaging
25 g in glass bottle