methyl 3-oxobutanoate

• ChemBase ID: 104318
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: COC(=O)CC(=O)C
• Canonical SMILES: COC(=O)CC(=O)C
• InChI: InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
• InChIKey: WRQNANDWMGAFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxobutanoate
• IUPAC Traditional name: methyl acetoacetate
• Synonyms: methyl 3-oxobutanoate; MAA; 3-Oxbutanoic acid methyl ester; Acetoacetic acid methyl ester; METHYL ACETOACETATE; ACM; 3-Oxobutanoic acid methyl ester; Methyl acetoacetate; 3-丁酮酸甲酯; 乙酰醋酸甲酯; 乙酰乙酸甲酯

Database IDs

• CAS Number: 105-45-3
• EC Number: 203-299-8
• MDL Number: MFCD00008784
• Beilstein Number: 506727
• Merck Index: 146009
• PubChem SID: 24846885; 24845052; 162091523; 24878214; 24848763
• PubChem CID: 7757

CALCULATED PROPERTIES

• Acid pKa: 10.27738
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14439507
• LogD (pH = 7.4): 0.14382736
• Log P: 0.14440231
• Molar Refractivity: 27.308 cm^3
• Polarizability: 10.856309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Apperance: APHA: ≤20
• Melting Point: -35 °C; -80 °C(lit.); -80°C
• Boiling Point: 169 - 176 °C at 1013 hPa; 169-170 °C/70 mmHg(lit.); 170°C
• Flash Point: 158 °F; 70 °C; 70°C(158°F)
• Auto Ignition Point: 280 °C at 1013 hPa; 536 °F
• Density: 1.074 - 1.077 g/cm^3 at 20 °C; 1.076; 1.076 g/mL at 25 °C(lit.)
• Refractive Index: 1.4185; n20/D 1.419; n20/D 1.419(lit.)
• Vapor Pressure: 1.33 hPa at 28.5 °C
• Vapor Density: 4.0 (air = 1)

Safety Information

• Storage Condition: 2-8°C
• RTECS: AK5775000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36; R:36
• Safety Statements: 26; S:26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319; H319-H227
• GHS Precautionary statements: P210-P280-P305+P351+P338-P337+P313-P403+P235-P501A; 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: ≥98.0% (GC); ≥99%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.5% (GC); 98%; 99%
• Grade: analytical standard; Lonza quality; produced by Wacker; purum; ReagentPlus®; SAJ first grade
• Impurities: ≤0.10% acid (as acetic acid); ≤0.10% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3COCH2COOCH3

DETAILS

MP Biomedicals - 02155454

(3-Oxbutanoic acid methyl ester; Acetoacetic acid methyl ester) Purity: 99% 1 ml = approx. 1.08 g

Sigma Aldrich - 688886

Packaging
1 kg in poly bottle

Sigma Aldrich - 10913

Other Notes
prices for bulk quantities on request

Sigma Aldrich - 537365

Packaging
1 kg in poly bottle
100 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 537365.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.