ethyl 2-(acetyloxy)-2-methyl-3-oxobutanoate

• ChemBase ID: 145779
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: CCOC(=O)C(C)(C(=O)C)OC(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)C)(OC(=O)C)C
• InChI: InChI=1S/C9H14O5/c1-5-13-8(12)9(4,6(2)10)14-7(3)11/h5H2,1-4H3
• InChIKey: RHFWCEYBHLGCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(acetyloxy)-2-methyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-(acetyloxy)-2-methyl-3-oxobutanoate
• Synonyms: Ethyl 2-acetyllactate acetate; Ethyl 2-acetoxy-2-methylacetoacetate; 2-乙酰基乳酸乙酸乙酯; 2-乙酰氧基-2-甲基-乙酰乙酸乙酯

Database IDs

• CAS Number: 25409-39-6
• EC Number: 246-951-7
• MDL Number: MFCD00009127
• PubChem SID: 162239981; 24852957
• PubChem CID: 117229

CALCULATED PROPERTIES

• Acid pKa: 17.005598
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6599431
• LogD (pH = 7.4): 0.6599431
• Log P: 0.6599431
• Molar Refractivity: 47.2596 cm^3
• Polarizability: 19.037762 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-84 °C/1 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.079 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3COC(O2CCH3)(CH3)CO2C2H5

DETAILS

Sigma Aldrich - 220396

Packaging
1, 5 g in glass bottle