ethyl 2-acetyl-3-oxobutanoate

• ChemBase ID: 71749
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: CC(=O)C(C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)C(=O)C
• InChI: InChI=1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3
• InChIKey: YMCDYRGMTRCAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-acetyl-3-oxobutanoate
• Synonyms: 3-Ethoxycarbonylacetylacetone; 3-Ethoxycarbonylpentane-2,4-dione; Ethyl 2-acetyl-3-oxobutanoate; Ethyl diacetoacetate; Ethyl 2-acetyl-3-oxobutanoate; Ethyl diacetoacetate; 双乙酰乙酸乙酯; 二乙酰乙酸乙酯

Database IDs

• CAS Number: 603-69-0
• EC Number: 210-053-3
• MDL Number: MFCD00009864
• Beilstein Number: 775014
• PubChem SID: 24855007; 162037153
• PubChem CID: 79063

CALCULATED PROPERTIES

• Acid pKa: 3.7890005
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7715827
• LogD (pH = 7.4): -1.2872837
• Log P: 0.5655147
• Molar Refractivity: 41.8994 cm^3
• Polarizability: 16.464851 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105 °C/17 mmHg(lit.); 104-105°C/17mm; 104-105°C/17mm
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Density: 1.104; 1.104 g/mL at 25 °C(lit.)
• Refractive Index: 1.4720; n20/D 1.47(lit.)
• Hydrophobicity(logP): -0.045

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: (CH3CO)2CHCO2C2H5

DETAILS

Sigma Aldrich - 249629

Packaging
25 g in glass bottle