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127-17-3 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
α-Ketopropionic acid
PYRUVIC ACID FREE ACID
Sodium α-ketopropionate
Sodium 2-oxopropanoate
α-Ketopropionic acid sodium salt
2-Oxopropanoic acid sodium salt
2-Oxopropanoic acid
α-ketopropionic acid
Pyruvic acid
Pyr
PYRUVIC ACID SODIUM SALT
α-酮基丙酸
2-氧代丙酸
丙酮酸
CAS Number
127-17-3
113-24-6
EC Number
204-824-3
204-024-4
MDL Number
MFCD00002585
Beilstein Number
506211
Merck Index
148021
PubChem SID
24901426
24849813
24898862
24901427
24846765
160963469
46505692
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
19
19c
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 sou