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600-18-0 molecular structure
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2-oxobutanoic acid

ChemBase ID: 4121
Molecular Formular: C4H6O3
Molecular Mass: 102.08864
Monoisotopic Mass: 102.03169405
SMILES and InChIs

SMILES:
CCC(=O)C(=O)O
Canonical SMILES:
CCC(=O)C(=O)O
InChI:
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKey:
TYEYBOSBBBHJIV-UHFFFAOYSA-N

Cite this record

CBID:4121 http://www.chembase.cn/molecule-4121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxobutanoic acid
IUPAC Traditional name
2-oxobutanoic acid
Synonyms
2-Oxobutanoic Acid
2-Oxobutanoic acid
2-Ketobutyric acid
Propionylformic acid
α-KETOBUTYRIC ACID
α-Ketobutyric acid
2-Ketobutyric acid
Alpha-Ketobutyric acid
2-Oxobutyric acid
2-Oxobutyric Acid
2-Ketobutanoic Acid
2-Oxo-n-butyric Acid
3-Methylpyruvic Acid
NSC 60533
α-Oxo-n-butyric Acid
α-Oxobutanoic Acid
α-Oxobutyric Acid
α-keto-n-Butyric Acid
α-Ketobutyric Acid
α-KETOBUTYRIC ACID SODIUM SALT
2-Ketobutyric acid
α-氧代丁酸
丙酰甲酸
2-酮丁酸
2-氧代丁酸
2-酮丁酸
CAS Number
600-18-0
EC Number
209-986-9
MDL Number
MFCD00004164
Beilstein Number
1700514
PubChem SID
160967553
24901860
46504977
24886884
24896237
PubChem CID
58
CHEBI ID
30831
CHEMBL
171246
Chemspider ID
57
DrugBank ID
DB04553
FEMA ID
3723
KEGG ID
C00109
MeSH Name
Alpha-ketobutyric+acid
Wikipedia Title
Alpha-Ketobutyric_acid
Flavis Number
8.066

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.1869864  H Acceptors
H Donor LogD (pH = 5.5) -1.5231314 
LogD (pH = 7.4) -2.6813002  Log P 0.7664098 
Molar Refractivity 22.6166 cm3 Polarizability 8.816896 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.07  LOG S -0.11 
Solubility (Water) 7.92e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
H2O: soluble0.1 g/mL, clear expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Low melting Solid expand Show data source
Melting Point
30-33 °C expand Show data source
30-34 °C(lit.) expand Show data source
Boiling Point
84 °C/20 mmHg(lit.) expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Organoleptic
caramel; creamy expand Show data source
Storage Condition
0°C, Desiccate expand Show data source
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
S:20-25-26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~99% expand Show data source
≥97% expand Show data source
≥97.0% (T) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Linear Formula
CH3CH2COCOOH expand Show data source

DETAILS

DETAILS

DrugBank DrugBank TRC TRC MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
DrugBank - DB04553 external link
Drug information: experimental
Toronto Research Chemicals - K175300 external link
A substrate for the determination of lactate dehydrogenase isoenzymes.
MP Biomedicals - 02100124 external link
Free Acid
Crystalline
Purity: ~99%
MP Biomedicals - 05220548 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - K401 external link
Packaging
5, 10, 25 g in glass bottle
Sigma Aldrich - W372307 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
100, 250 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hegeman, G., et al.: J. Bacteriol., 91, 1155 (1966)
  • • Dobritzsch, D., et al.: J. Biol. Chem., 273, 20196 (1966)
  • • Chang, A., et al.: Biochem. J., 339, 255 (1966)
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PATENTS

PATENTS

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INTERNET

INTERNET

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