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537365 Sigma-Aldrich

Methyl acetoacetate

ReagentPlus®, 99%

Synonym: 3-Oxobutanoic acid methyl ester, Acetoacetic acid methyl ester, MAA

  • CAS Number 105-45-3

  • Linear Formula CH3COCH2COOCH3

  • Molecular Weight 116.12

  •  Beilstein/REAXYS Number 506727

  •  EC Number 203-299-8

  •  MDL number MFCD00008784

  •  PubChem Substance ID 24878214

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Properties

Related Categories Building Blocks, C2 to C5, Carbonyl Compounds, Chemical Synthesis, Esters,
product line   ReagentPlus®
assay   99%
autoignition temp.   536 °F
mfr. no.   Sigma-Aldrich
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.)
storage temp.   room temp
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

Description

Application

Methyl acetoacetate (MAA) can be used as a reactant for:
• Transesterification with alcohols by using various catalysts.
• The synthesis of 4-methylcoumarins with phenol in presence of zinc and I2 as catalysts.
• Asymmetric heterogeneous hydrogenation reactions by transition metal catalysts.

Packaging

1 kg in glass bottle

100 g in glass bottle

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.

Legal Information

ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Safety & Documentation

Safety Information

Symbol 
GHS07  GHS07
Signal word 
Warning
Hazard statements 
Precautionary statements 
WGK Germany 
WGK 1
RTECS 
AK5775000
Flash Point(F) 
158.0 °F - closed cup
Flash Point(C) 
70 °C - closed cup

Documents

Certificate of Analysis (COA)

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Certificate of Origin (COO)

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Protocols & Articles

Articles

MSMLS Online Plate Map

Metabolite descriptors included with the software download upon purchase of the product include: Name, Parent CID, molecular formula, molecular weight, CAS, ChEBI, HMDB ID, PubChem Compound and Subst...
Keywords: Mass spectrometry, Metabolites

Peer-Reviewed Papers
15

References

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