ContaminantDB: (S)-2-Aceto-2-hydroxybutanoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 07:21:43 UTC

Update Date

2016-11-09 01:21:28 UTC

Accession Number

CHEM036304

Identification

Common Name

(S)-2-Aceto-2-hydroxybutanoic acid

Class

Small Molecule

Description

A 3-oxo monocarboxylic acid that is butanoic acid in which the hydrogens at position 2 are replaced by an acetyl and a hydroxy group (the S enantiomer).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(S)-2-Acetyl-2-hydroxybutyric acid	ChEBI
(S)-2-Hydroxy-2-ethyl-3-oxobutanoate	Kegg
(S)-2-Acetyl-2-hydroxybutyrate	Generator
(S)-2-Hydroxy-2-ethyl-3-oxobutanoic acid	Generator
(S)-2-Aceto-2-hydroxybutanoate	Generator
(2S)-2-Ethyl-2-hydroxy-3-oxobutanoate	HMDB
(2S)-2-Ethyl-2-hydroxy-3-oxobutanoic acid	HMDB
2S-Acetyl-2-hydroxy-butanoate	Generator, HMDB
(S)-2-Aceto-2-hydroxy-butyrate	HMDB
2-Aceto-2-hydroxybutyric acid	HMDB
2-Ethyl-2-hydroxy-3-oxobutanoic acid	HMDB
Acetohydroxybutyric acid	HMDB
alpha-Aceto-alpha-hydroxybutyric acid	HMDB
alpha-Acetohydroxybutyric acid	HMDB
α-Aceto-α-hydroxybutyric acid	HMDB
α-Acetohydroxybutyric acid	HMDB

Chemical Formula

C₆H₁₀O₄

Average Molecular Mass

146.141 g/mol

Monoisotopic Mass

146.058 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S)-2-ethyl-2-hydroxy-3-oxobutanoic acid

Traditional Name

(2S)-2-ethyl-2-hydroxy-3-oxobutanoic acid

SMILES

CC[C@](O)(C(C)=O)C(O)=O

InChI Identifier

InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1

InChI Key

VUQLHQFKACOHNZ-LURJTMIESA-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

Beta-keto acid
Branched fatty acid
Hydroxy fatty acid
Short-chain keto acid
Alpha-hydroxy acid
Fatty acyl
Acyloin
Beta-hydroxy ketone
Hydroxy acid
Tertiary alcohol
Alpha-hydroxy ketone
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hydroxy monocarboxylic acid (CHEBI:27681 )
3-oxo monocarboxylic acid (CHEBI:27681 )
Hydroxy fatty acids (LMFA01050383 )

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	259 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	0.24	ChemAxon
logS	0.25	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	33.11 m³·mol⁻¹	ChemAxon
Polarizability	13.72 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-4a32387e4d1a3c2518e2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-004i-9260000000-03d854f5c6e2c1cd66cc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1900000000-58139948a2d318b20cd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-7900000000-5d95d041962e4d0c29c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9400000000-54a124cdee1ab9c9f382	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-c26fd82bd80ef12ed78a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-9500000000-79a2c717c39914d90709	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-14cfb3f09136a8d1b1fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-0900000000-e31b2e7070d5d06bb420	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kam-9200000000-8e85855717b408d3368e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-0a3fed2352239366e095	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kal-9600000000-fd5ff61bfd773a3d7ff1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-775b97d756977d989ad0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001r-9000000000-287791e86291cbac2749	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0006900

FooDB ID

FDB024147

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

2-ACETO-2-HYDROXY-BUTYRATE

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

ECMDB ID

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(S)-2-Aceto-2-hydroxybutanoic acid (CHEM036304)

Structure for CHEM036304: (S)-2-Aceto-2-hydroxybutanoic acid