methyl 4-oxobutanoate

• ChemBase ID: 139366
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: COC(=O)CCC=O
• Canonical SMILES: COC(=O)CCC=O
• InChI: InChI=1S/C5H8O3/c1-8-5(7)3-2-4-6/h4H,2-3H2,1H3
• InChIKey: DLZVZNAPRCRXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxobutanoate
• IUPAC Traditional name: methyl 4-oxobutanoate
• Synonyms: Methyl 4-oxobutanoate; 乙酰乙酸甲酯

Database IDs

• CAS Number: 13865-19-5
• MDL Number: MFCD00082185
• PubChem SID: 162233614; 24881057
• PubChem CID: 83779

CALCULATED PROPERTIES

• Acid pKa: 12.017342
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4112053
• LogD (pH = 7.4): -0.41121563
• Log P: -0.41120517
• Molar Refractivity: 27.3807 cm^3
• Polarizability: 10.856309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187-188 °C(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 1.109 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Impurities: ≤10% 4-oxobutanoic acid
• Linear Formula: H3COCOCH2CH2CHO

DETAILS

Sigma Aldrich - 589098

Packaging
1, 10 g in glass bottle