methyl 4-methoxy-3-oxobutanoate

• ChemBase ID: 122903
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C(C(=O)OC)C(=O)COC
• Canonical SMILES: COCC(=O)CC(=O)OC
• InChI: InChI=1S/C6H10O4/c1-9-4-5(7)3-6(8)10-2/h3-4H2,1-2H3
• InChIKey: QGBPKJFJAVDUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-3-oxobutanoate
• IUPAC Traditional name: methyl 4-methoxy-3-oxobutanoate
• Synonyms: Methyl 4-methoxyacetoacetate; Methyl-4-methoxyacetoacetate; methyl 4-methoxy-3-oxobutanoate; 4-甲氧基乙酰乙酸甲酯

Database IDs

• CAS Number: 41051-15-4
• EC Number: 255-188-9
• MDL Number: MFCD00010183
• Beilstein Number: 1761215
• PubChem SID: 24856977; 162217256
• PubChem CID: 123500

CALCULATED PROPERTIES

• Log P: -0.029719232
• Molar Refractivity: 33.7614 cm^3
• Polarizability: 13.4318905 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.209849
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.029727694
• LogD (pH = 7.4): -0.030390833

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Boiling Point: 89 °C/8.5 mmHg(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 1.129 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)
• Hydrophobicity(logP): -0.436

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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%; 95+%; 97%
• Linear Formula: CH3OCH2COCH2COOCH3

DETAILS

Sigma Aldrich - 281506

Packaging
5, 25 g in glass bottle