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113-24-6 molecular structure
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2-oxopropanoic acid

ChemBase ID: 6
Molecular Formular: C3H4O3
Molecular Mass: 88.06206
Monoisotopic Mass: 88.01604399
SMILES and InChIs

SMILES:
OC(=O)C(=O)C
Canonical SMILES:
OC(=O)C(=O)C
InChI:
InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChIKey:
LCTONWCANYUPML-UHFFFAOYSA-N

Cite this record

CBID:6 http://www.chembase.cn/molecule-6.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxopropanoic acid
IUPAC Traditional name
pyruvic acid
pyruvate
Synonyms
2-Oxopropanoate
2-Oxopropanoic acid
2-Oxopropionic acid
a-Ketopropionic acid
Acetylformic acid
BTS
Pyroracemic acid
Pyruvate
Pyruvic acid
2-Oxopropanoic acid
α-Ketopropionic acid
PYRUVIC ACID FREE ACID
Sodium α-ketopropionate
Sodium 2-oxopropanoate
α-Ketopropionic acid sodium salt
2-Oxopropanoic acid sodium salt
PYRUVIC ACID SODIUM SALT
Pyruvic acid
α-ketopropionic acid
Pyr
α-酮基丙酸
2-氧代丙酸
丙酮酸
CAS Number
113-24-6
127-17-3
EC Number
204-024-4
204-824-3
MDL Number
MFCD00002585
Beilstein Number
506211
Merck Index
148021
PubChem SID
24898862
46505692
24901427
24901426
160963469
24849813
24846765
PubChem CID
1060
CHEBI ID
32816
CHEMBL
1162144
Chemspider ID
1031
DrugBank ID
DB00119
FEMA ID
2970
KEGG ID
C00022
Unique Ingredient Identifier
8558G7RUTR
Wikipedia Title
Pyruvic_acid
Council of Europe Number
19c
19
Flavis Number
8.019

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 2.9301233  H Acceptors
H Donor LogD (pH = 5.5) -2.4600048 
LogD (pH = 7.4) -3.4164543  Log P 0.06587395 
Molar Refractivity 17.9897 cm3 Polarizability 7.0247083 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.38  LOG S 0.18 
Solubility (Water) 1.34e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand Show data source
Apperance
yellow liquid expand Show data source
Melting Point
>300°C expand Show data source
11.8°C expand Show data source
11-12 °C(lit.) expand Show data source
11-12°C expand Show data source
Boiling Point
164-166°C expand Show data source
165 °C(lit.) expand Show data source
165°C expand Show data source
Flash Point
179.6 °F expand Show data source
180 °F expand Show data source
82 °C expand Show data source
82.2°C expand Show data source
83°C(181°F) expand Show data source
Density
1.250 g/cm3 expand Show data source
1.267 expand Show data source
1.267 g/ml expand Show data source
1.267 g/mL at 25 °C(lit.) expand Show data source
1.268 g/mL at 20 °C expand Show data source
1.27 g/ml expand Show data source
1.272 g/mL at 20 °C expand Show data source
Refractive Index
1.4295 expand Show data source
n20/D 1.428(lit.) expand Show data source
n20/D 1.429 expand Show data source
n20/D 1.432 expand Show data source
Hydrophobicity(logP)
-0.5 expand Show data source
pKa
2.50 expand Show data source
Organoleptic
caramel; creamy; coffee; meaty; wine-like; vegetable expand Show data source
caramel; creamy; coffee; vegetable; meaty expand Show data source
Storage Condition
2-8°C expand Show data source
2-8°C, Store Under Nitrogen, Protect from light expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
UZ0829800 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3265 expand Show data source
UN3265 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
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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
34 expand Show data source
R:34 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
S:20-25-26-37/39 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
EU Classification
C3 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
153 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318-H227 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95% expand Show data source
≥99% expand Show data source
≥80% expand Show data source
≥95.0% (T) expand Show data source
≥97% expand Show data source
≥98.0% (T) expand Show data source
75-80% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
purum expand Show data source
REAGENT expand Show data source
TECHNICAL expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Linear Formula
CH3COCOOH expand Show data source

DETAILS

DETAILS

DrugBank DrugBank MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich Wikipedia Wikipedia
DrugBank - DB00119 external link
Item Information
Drug Groups approved; nutraceutical
Description An intermediate compound in the metabolism of carbohydrates, proteins, and fats. In thiamine deficiency, its oxidation is retarded and it accumulates in the tissues, especially in nervous structures. (From Stedman, 26th ed)
Indication For nutritional supplementation, also for treating dietary shortage or imbalance
Pharmacology Pyruvic acid or pyruvate is a key intermediate in the glycolytic and pyruvate dehydrogenase pathways, which are involved in biological energy production. Pyruvate is widely found in living organisms. It is not an essential nutrient since it can be synthesized in the cells of the body. Certain fruits and vegetables are rich in pyruvate. For example, an average-size red apple contains approximately 450 milligrams. Dark beer and red wine are also rich sources of pyruvate. Recent research suggests that pyruvate in high concentrations may have a role in cardiovascular therapy, as an inotropic agent. Supplements of this dietary substance may also have bariatric and ergogenic applications.
Toxicity Those taking large doses of supplemental pyruvate—usually greater than 5 grams daily—have reported gastrointestinal symptoms, including abdominal discomfort and bloating, gas and diarrhea. One child receiving pyruvate intravenously for restrictive cardiomyopathy died.
Affected Organisms
Humans and other mammals
Biotransformation In the liver, pyruvate is metabolized via several pathways.
Absorption Pyruvate is absorbed from the gastrointestinal tract from whence it is transported to the liver via the portal circulation.
External Links
Wikipedia
PDRhealth
MP Biomedicals - 02102782 external link
Free Acid
Purity: 95+%
Yellowish liquid at R.T.
1 ml = approx. 1.27 g
MP Biomedicals - 02102785 external link
Free Acid
Technical Grade
Purity: 75-80%
1 ml = approx. 1.27 g
MP Biomedicals - 02102926 external link
Sodium Salt
Reagent Grade
Crystalline
Purity: 99+%
Sigma Aldrich - P1656 external link
Physical form
liquid at room temperature
Sigma Aldrich - W297003 external link
Biochem/physiol Actions
Taste at 5 ppm
General description
Natural Occurrence: Asparagus, beef, sake, Virginia tobacco, wheat bread.
Packaging
1 sample in glass bottle
10, 25 kg in comp drum
250 g in glass bottle
1, 5 kg in glass bottle
5 kg in poly drum
Sigma Aldrich - 107360 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - P76209 external link
Packaging
100, 500 g in glass bottle
3 kg in glass bottle
Sigma Aldrich - W297070 external link
Biochem/physiol Actions
Taste at 5 ppm
General description
Natural Occurrence: Asparagus, beef, sake, Virginia tobacco, wheat bread.
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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