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  2. 105-45-3
methyl 3-oxobutanoate | 105-45-3

Product name:methyl 3-oxobutanoate

CAS No:105-45-3
MF:C5H8O3
MW:116.12
MDL:MFCD00008784
CID:35328
PubChem ID:7757
Names and Identifiers
  • Methyl acetoacetate
  • MAA
  • ACM
  • HYL ACETOACETATE
  • mthyl acetoacetate
  • METHYL ACETOACETAT
  • METHYL 3-OXOBUTYRATE
  • ACETYL METHYL ACETATE
  • METHYL 4-OXOBUTANOATE
  • 3-Oxobutanoic Acid M
  • 3-Oxobutanoic Acid Methyl Ester
  • Methyl 3-oxobutanoate
  • 3-Oxobutyric acid methyl ester
  • Acetoacetic Acid Methyl Ester
  • Acetoacetic ac
  • Methyleacetoacetate
  • Methyl acetylacetate
  • Methyl 3-Oxobutyrate
  • 3-Oxobutyric Acid Methyl Ester
  • 3-Oxobutanoic acid methyl ester
  • METHYL ACETOACETATE
  • methyl 3-oxobutanoate
  • MDL:MFCD00008784
  • InChIKey:WRQNANDWMGAFTP-UHFFFAOYSA-N
  • Inchi:1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
  • SMILES:CC(CC(OC)=O)=O
  • BRN:506727
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 116.04700
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Rotatable Bond Count: 3
  • Monoisotopic Mass: 116.047344
  • Heavy Atom Count: 8
  • Complexity: 106
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: 0
  • Tautomer Count: 5
  • Surface Charge: 0
  • Topological Polar Surface Area: 43.4

Experimental Properties

  • LogP: 0.13850
  • PSA: 43.37000
  • Merck: 6009
  • Refractive Index: n20/D 1.419(lit.)
  • Water Partition Coefficient: 460 g/L (20 ºC)
  • Boiling Point: 169-170 °C/70 mmHg(lit.)
  • Melting Point: −80 °C (lit.)
  • Vapor Pressure: 1.5±0.3 mmHg at 25°C
  • Flash Point: Degrees Fahrenheit:158°F
    Degrees Celsius:70°C
  • FEMA: 3437
  • Solubility: 460 g/L (20°C)
  • Color/Form: Colorless transparent liquid with aromatic fragrance.
  • PH: 3.8 (863g/l, H2O, 20℃)
  • Solubility: Slightly soluble in water, easily soluble in organic solvents.
  • Sensitiveness: Sensitive to humidity
  • Density: 1.076 g/mL at 25 °C(lit.)
Security Information
  • Symbol: GHS07
  • RTECS:AK5775000
  • WGK Germany:1
  • Safety Term:S26
  • Safety Instruction:S26
  • Risk Phrases:R36
  • Znak za nevarno blago: Xi Xi
  • Hazard Statement:H319
  • Warning Statement:P305+P351+P338
  • Prompt:warning
  • Storage Condition:Keep in dark place,Sealed in dry,2-8°C
  • Hazard Category Code:36
  • Signal Word:Warning
  • TSCA:Yes
  • Toxicity:LD50 orally in rats: 3.0 g/kg (Smyth, Carpenter)
  • Explosive Limit:1.3-14.2%(V)
Customs Data
  • HS CODE:2918300090
  • Customs Data:

    China Customs Code:

    2918300090

    Overview:

    2918300090 Other aldehydes or ketones without other oxy carboxylic acids(Including anhydrides\Acyl halide\Peroxides, peroxyacids and derivatives of this tax number). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:6.5%.General tariff:30.0%

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