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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:52 -0600
Update Date	2015-09-08 17:48:52 -0600
Secondary Accession Numbers	ECMDB24061
Identification
Name:	2-Methyl-3-oxopropanoic acid
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa9beaf10> Close
Synonyms:	2-Methyl-3-oxopropanoate
Chemical Formula:	C4H6O3
Weight:	Average: 102.0886 Monoisotopic: 102.031694058
InChI Key:	VOKUMXABRRXHAR-UHFFFAOYSA-N
InChI:	InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)
CAS number:	Not Available
IUPAC Name:	2-methyl-3-oxopropanoic acid
Traditional IUPAC Name:	methylmalonate semialdehyde
SMILES:	CC(C=O)C(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Carbonyl compounds
Direct Parent	1,3-dicarbonyl compounds
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acids Short-chain aldehydes Organic oxides Hydrocarbon derivatives
Substituents	1,3-dicarbonyl compound Monocarboxylic acid or derivatives Carboxylic acid Carboxylic acid derivative Organic oxide Hydrocarbon derivative Short-chain aldehyde Aldehyde Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	3-oxo monocarboxylic acid (CHEBI:16256 ) Oxo fatty acids (LMFA01060193 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 266 g/L ALOGPS logP 0 ALOGPS logP 0.053 ChemAxon logS 0.42 ALOGPS pKa (Strongest Acidic) 3.98 ChemAxon pKa (Strongest Basic) -7.2 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 54.37 Ų ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 22.64 m³·mol⁻¹ ChemAxon Polarizability 9.15 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-0a4i-9000000000-8b181508e3ce65539b46 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-00di-9600000000-15e42a2e09123d5f22ad View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0zg0-9400000000-e46caa43ec4709ce7686 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4i-9000000000-6c1632ad1d7983990262 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a4i-9000000000-6762a2cf4db52c84495c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0udi-2900000000-9066dc83487b73946c99 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4i-9200000000-8fde49823ba2083f055f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-9000000000-a320f14ddfc09e798938 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0uk9-8900000000-0a76d84228c38b1cfe1d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0pb9-9300000000-dd49ef94a8379e8517cd View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-9000000000-4f42a2a7dc0b37e742da View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a4i-9000000000-b5c480248a004c069416 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4i-9000000000-6de8f6b91e5efd633c28 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a4r-9000000000-a0e9ace5e33e8c50915e View in MoNA
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 16256 HMDB ID HMDB0001172 Pubchem Compound ID 296 Kegg ID C00349 ChemSpider ID 290 Wikipedia ID 2-Methyl-3-oxopropanoic acid BioCyc ID Not Available