ContaminantDB: ALPHA-KETOBUTYRIC ACID

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:11:40 UTC

Update Date

2016-11-09 01:09:42 UTC

Accession Number

CHEM006250

Identification

Common Name

ALPHA-KETOBUTYRIC ACID

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ketobutanoic acid	ChEBI
2-Oxobutyric acid	ChEBI
3-Methyl pyruvic acid	ChEBI
alpha-Ketobutyrate	ChEBI
alpha-Ketobutyric acid	ChEBI
alpha-oxo-N-Butyric acid	ChEBI
2-Oxobutyrate	Kegg
2-Oxobutanoic acid	Kegg
2-Ketobutanoate	Generator
3-Methyl pyruvate	Generator
a-Ketobutyrate	Generator
a-Ketobutyric acid	Generator
Α-ketobutyrate	Generator
Α-ketobutyric acid	Generator
a-oxo-N-Butyrate	Generator
a-oxo-N-Butyric acid	Generator
alpha-oxo-N-Butyrate	Generator
Α-oxo-N-butyrate	Generator
Α-oxo-N-butyric acid	Generator
2-Oxobutanoate	Generator
2-Ketobutyrate	Generator
2-oxo-Butanoate	HMDB
2-oxo-Butanoic acid	HMDB
2-oxo-Butyrate	HMDB
2-oxo-Butyric acid	HMDB
2-oxo-N-Butyrate	HMDB
2-oxo-N-Butyric acid	HMDB
3-Methylpyruvate	HMDB
3-Methylpyruvic acid	HMDB
a-Keto-N-butyrate	HMDB
a-Keto-N-butyric acid	HMDB
a-Oxobutyrate	HMDB
a-Oxobutyric acid	HMDB
alpha-Keto-N-butyrate	HMDB
alpha-Keto-N-butyric acid	HMDB
alpha-Ketobutric acid	HMDB
alpha-Oxobutyrate	HMDB
alpha-Oxobutyric acid	HMDB
Methyl-pyruvate	HMDB
Methyl-pyruvic acid	HMDB
Propionyl-formate	HMDB
Propionyl-formic acid	HMDB
alpha-Ketobutyric acid, sodium salt	HMDB
2-Ketobutyric acid	ChEBI

Chemical Formula

C₄H₆O₃

Average Molecular Mass

102.089 g/mol

Monoisotopic Mass

102.032 g/mol

CAS Registry Number

600-18-0

IUPAC Name

2-oxobutanoic acid

Traditional Name

2-oxobutanoic acid

SMILES

CCC(=O)C(O)=O

InChI Identifier

InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)

InChI Key

TYEYBOSBBBHJIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Short-chain keto acids and derivatives

Direct Parent

Short-chain keto acids and derivatives

Alternative Parents

Substituents

Short-chain keto acid
Alpha-keto acid
Alpha-hydroxy ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-oxo monocarboxylic acid (CHEBI:30831 )
short-chain fatty acid (CHEBI:30831 )
Oxo fatty acids (C00109 )
Oxo fatty acids (LMFA01060002 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	79.2 g/L	ALOGPS
logP	0.07	ALOGPS
logP	0.77	ChemAxon
logS	-0.11	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	22.62 m³·mol⁻¹	ChemAxon
Polarizability	9.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0gbj-1900000000-8daa299f5bc38a7f9b3e	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-014s-1910000000-d01bcd7b41fdcc634eea	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	splash10-000i-9200000000-3b3816ffee5771215904	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	splash10-000i-6910000000-5b264d5f7e53f3e80b12	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-001i-6950000000-db7f6a0f03a8cce59bae	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ftb-0920000000-a6c93d8761ef15f7f7d4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-0920000000-406fe70e72dbd9c3f274	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0gbj-1900000000-8daa299f5bc38a7f9b3e	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014s-1910000000-d01bcd7b41fdcc634eea	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9200000000-3b3816ffee5771215904	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-6910000000-5b264d5f7e53f3e80b12	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-001i-6950000000-db7f6a0f03a8cce59bae	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-8900000000-97bab6630de4df095a7f	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9200000000-0ebb2354fe3f935fe177	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9000000000-32269ef3ef778c482f99	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0adi-9200000000-f92941e9f326d8ccf3e4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-0pb9-9600000000-53ebb7164f74d7d92a4d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-0zfr-5900000000-1db864754705beb79b55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0udi-9800000000-5ba5b9ede5b1bc389b87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-0udi-0900000000-bfdcad5bc3ed586bdede	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0900000000-bfdcad5bc3ed586bdede	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 4V, positive	splash10-0pb9-9600000000-b10635fbec5572d4d084	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-0a4i-9100000000-4c5e7d24dca6677e1570	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-0a4i-9000000000-ded44cfcbe7960954fdf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-0a4i-9000000000-1b350be7438b08f1946a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 20V, positive	splash10-056r-9000000000-172a175b8b9ebfd5529f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0k9i-9400000000-0061f4635858d851f127	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9100000000-b943445194fb5f8e3a0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-bc5920b9bd140be6b06d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-5900000000-f7dfb4554f0b9e1499c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-9200000000-e54106ad5bf45a9f072c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-7bbba57578cf720974e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-ca1ed9c5aadcbdabc2a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-aced8e004436190f07b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-a3d7ddf227bd6aa91a54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-9700000000-503296025148ec314383	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-933b567955b5de5b1744	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7d9db52021fefc87a855	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum