ethyl 2-ethyl-3-oxobutanoate

• ChemBase ID: 53632
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(C(=O)OCC)(C(=O)C)CC
• Canonical SMILES: CCOC(=O)C(C(=O)C)CC
• InChI: InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3
• InChIKey: OKANYBNORCUPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-ethyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-ethyl-3-oxobutanoate
• Synonyms: Ethyl 2-ethylacetoacetate; Ethyl 2-ethyl-3-oxobutanoate; Ethyl 2-ethylacetoacetate; 2-乙基乙酰乙酸乙酯

Database IDs

• CAS Number: 607-97-6
• EC Number: 210-151-6
• MDL Number: MFCD00039898
• Beilstein Number: 636286
• PubChem SID: 162058395; 24845390; 24850132
• PubChem CID: 79065

CALCULATED PROPERTIES

• Acid pKa: 11.757937
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7220984
• LogD (pH = 7.4): 1.7220796
• Log P: 1.4887652
• Molar Refractivity: 41.2321 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-189 °C/743 mmHg(lit.)
• Flash Point: 156.2 °F; 69 °C
• Density: 0.981 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421; n20/D 1.421(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 1
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); 90%; 95+%
• Grade: purum
• Linear Formula: CH3COCH(C2H5)COOC2H5

DETAILS

Sigma Aldrich - 165263

Packaging
25 g in glass bottle