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Substance Name: Methyl acetoacetate
RN: 105-45-3
UNII: CW4I82QAX1
InChIKey: WRQNANDWMGAFTP-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C5-H8-O3

Molecular Weight

  • 116.115
 
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Names and Synonyms

Name of Substance

  • Methyl acetoacetate

Synonyms

  • 1-Methoxybutane-1,3-dione
  • 3-Oxobutanoic acid methyl ester
  • Acetoacetic acid methyl ester
  • Acetoacetic methyl ester
  • AI3-06000
  • Butanoic acid, 3-oxo-, methyl ester
  • CCRIS 2302
  • EC 203-299-8
  • EINECS 203-299-8
  • HSDB 1083
  • Methyl 3-oxobutanoate
  • Methyl 3-oxobutyrate
  • Methyl acetoacetate
  • Methyl acetylacetate
  • Methyl acetylacetonate
  • Methylacetoacetate
  • Methylester kyseliny acetoctove
  • Methylester kyseliny acetoctove [Czech]
  • UNII-CW4I82QAX1

Systematic Names

  • Acetoacetic acid, methyl ester
  • Butanoic acid, 3-oxo-, methyl ester
  • Methyl acetoacetate

Superlist Names

  • Acetoacetic acid, methyl ester
  • Butanoic acid, 3-oxo-, methyl ester
  • Methyl acetoacetate

Registry Numbers

CAS Registry Number

  • 105-45-3

FDA UNII

  • CW4I82QAX1

System Generated Number

  • 0000105453

Structure Descriptors

InChI

1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3

InChIKey

WRQNANDWMGAFTP-UHFFFAOYSA-N

Smiles

C(CC(C)=O)(OC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 3228mg/kg (3228mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 30, Pg. 63, 1948.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 27.5 deg C   EXP
Boiling Point 171.7 deg C   EXP
log P (octanol-water) -0.690 (none)   EST
Water Solubility 5.00E+05 mg/L   EXP
Vapor Pressure 0.892 mm Hg 25 EXP
Henry's Law Constant 2.73E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.25E-13 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.