M26402
Methyl acetoacetate
≥99%
Synonym(s):
3-Oxobutanoic acid methyl ester, Acetoacetic acid methyl ester
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About This Item
Linear Formula:
CH3COCH2COOCH3
CAS Number:
Molecular Weight:
116.12
Beilstein:
506727
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
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Assay
≥99%
autoignition temp.
536 °F
refractive index
n20/D 1.419 (lit.)
bp
169-170 °C/70 mmHg (lit.)
mp
−80 °C (lit.)
density
1.076 g/mL at 25 °C (lit.)
SMILES string
COC(=O)CC(C)=O
InChI
1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChI key
WRQNANDWMGAFTP-UHFFFAOYSA-N
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The concentrations of 2-methylacetoacetate, 2-methyl-3-hydroxybutyrate and tiglylglycine were determined by gas chromatography-mass spectrometry in urine collected before and for 8 h after loading with 100 mg of isoleucine per kg of body weight. The sum of 2-methylacetoacetate and 2-butanone, a
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A number of previously unrecognized abnormal metabolites have been identified and quantitated in the urine of a patient with an inherited deficiency of propionyl-CoA carboxylase. These included the isoleucine metabolites 2-methyl-3-hydroxybutyric acid and 2-methylacetoacetic acid. These isomers 3-hydroxyvaleric acid and
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