ethyl 3-oxo-3-phenylpropanoate

• ChemBase ID: 38197
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1ccc(cc1)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: GKKZMYDNDDMXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-phenylpropanoate
• IUPAC Traditional name: ethyl benzoylacetate
• Synonyms: Ethyl 3-oxo-3-phenylpropanoate; Ethyl benzoylacetate; Benzoylacetic acid ethyl ester; Ethyl 3-oxo-3-phenylpropionate; Ethyl benzoylacetate; ETHYL BENZOYLACETATE; 3-氧代苯丙酸乙酯; 苄酸乙酸乙酯; 苯甲酰乙酸乙酯

Database IDs

• CAS Number: 94-02-0
• EC Number: 202-295-3
• MDL Number: MFCD00009196
• Beilstein Number: 389944
• Merck Index: 143767
• PubChem SID: 24856975; 161001504; 24847926; 24847933; 24901063
• PubChem CID: 7170
• FEMA ID: 2423
• Council of Europe Number: 627
• Flavis Number: 9.476

CALCULATED PROPERTIES

• Acid pKa: 10.841488
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9258218
• LogD (pH = 7.4): 1.9256668
• Log P: 1.9258238
• Molar Refractivity: 52.3226 cm^3
• Polarizability: 20.355774 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 265-270 °C(lit.); 265-270°C; 266-270°C
• Flash Point: 140 °C; 140°C; 140°C(284°F); 284 °F
• Density: 1.11; 1.11 g/mL at 25 °C(lit.); 1.113
• Refractive Index: 1.5290; n20/D 1.52(lit.); n20/D 1.520-1.540; n20/D 1.531
• Vapor Density: 6.6 (vs air)
• Organoleptic: wine-like

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon; Light Sensitive
• RTECS: AF4878000
• German water hazard class: 2
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥90%; ≥91.0% (GC); ≥95% (HPLC); ≥97.0% (HPLC); ≥98% (GC); 90%; 95%; 96%
• Grade: Lonza quality; technical; technical grade
• Quality: redist.
• Linear Formula: C6H5COCH2COOC2H5

DETAILS

MP Biomedicals - 05209675

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 12980

Packaging
100 mL in glass bottle

Sigma Aldrich - 281492

Packaging
5, 100, 500 mL in glass bottle

Sigma Aldrich - 690082

Packaging
1 kg in glass bottle
25 kg in comp drum

Sigma Aldrich - 12990

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - 689963

Packaging
1 kg in glass bottle
25 kg in comp drum

REFERENCES

• Has been used in a one-pot synthesis of ɑ-substituted acrylic esters: Synth. Commun., 18, 1213 (1988):
  
• Compare also Ethyl acetoacetate, A12544.