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Name |
2-Oxobutyric acid |
EINECS | 209-986-9 |
CAS No. | 600-18-0 | Density | 1.182 g/cm3 |
PSA | 54.37000 | LogP | 0.05010 |
Solubility | N/A | Melting Point |
30-34 °C(lit.) |
Formula | C4H6O3 | Boiling Point | 177.8 °C at 760 mmHg |
Molecular Weight | 102.09 | Flash Point | 65 °C |
Transport Information | N/A | Appearance | Colourless to almost colourless crystals |
Safety | 26-36/37/39 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
2-Oxobutyric acid |
Article Data | 112 |
aminocyclopropane-1-carboxylic acid
2-Oxobutyric acid
Conditions | Yield |
---|---|
With tris(hydroxymethyl) aminomethane buffer at 30℃; for 1h; ACC deaminase; | 100% |
With 1-aminocyclopropane-1-carboxylic acid deaminase from Pseudomonas sp. pH=8; aq. TAPS buffer; Enzymatic reaction; |
N-carboxy 2-amino-2-butenoic acid anhydride
2-Oxobutyric acid
Conditions | Yield |
---|---|
With sodium hydroxide In tetrahydrofuran for 0.5h; Ambient temperature; | 95% |
4-ethyl-4-hydroxy-3-phenylisoxazoline-5-one
A
2-Oxobutyric acid
B
benzonitrile
Conditions | Yield |
---|---|
With 2,6-dichloro-benzonitrile In benzene for 1h; Heating; | A 95% B n/a |
2-Oxobutyric acid
Conditions | Yield |
---|---|
CoCl2 at 25℃; for 24h; Pseudomonas putida 5D3A, Tris-HCl buffer; | 47% |
(+/-)-(Z)-9-methylchorismic acid
A
2-Oxobutyric acid
B
α-keto-β-phenylbutyric acid
C
1-(2-Carboxy-1-methyl-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-dienecarboxylic acid
D
4-hydroxy-benzoic acid
Conditions | Yield |
---|---|
In water-d2 at 30℃; Product distribution; Rate constant; uncatalysed and nish chorismate mutase catalyst; | A 23% B 42% C 34% D 23% |
Conditions | Yield |
---|---|
With water; ruthenium trichloride at 80 - 100℃; for 12 - 36h; pH=1.3 - 2.0; Product distribution / selectivity; | 35% |
With water; di[triaqua{2,6-di(phenylthiomethyl)pyridine}ruthenium(III)] tri-sulphate at 80℃; for 12h; pH=2.0; Product distribution / selectivity; | 28% |
With water; rhodium(III) chloride at 100℃; for 24h; pH=1.3; Product distribution / selectivity; | 8% |
With water; di[triaqua{2,6-di(phenylthiomethyl)pyridine}rhodium(III)] tri-sulphate at 80℃; for 12h; pH=2.0; Product distribution / selectivity; | 4% |
With water; iridium(III) chloride at 100℃; for 24h; pH=1.3; Product distribution / selectivity; | 2% |
Conditions | Yield |
---|---|
at 95 - 97℃; Geschwindigkeit; |
Conditions | Yield |
---|---|
at 95 - 97℃; Geschwindigkeit; |
N,N-diethyl 2-ketobutyramide
2-Oxobutyric acid
Conditions | Yield |
---|---|
With hydrogenchloride Erhitzen; |
ethyl crotonate
2-Oxobutyric acid
Conditions | Yield |
---|---|
With bromine anschliesendes Erwaermen mit Piperidin in Aethanol und Erhitzen des Reaktionsprodukts mit wss. Schwefelsaeure; |
The 2-Oxobutyric acid is an organic compound with the formula C4H6O3. The IUPAC name of this chemical is 2-oxobutanoic acid. With the CAS registry number 600-18-0, it is also named as methyl-Pyruvic acid. The product's category is Pharmaceutical Raw Materials.
Physical properties about 2-Oxobutyric acid are: (1)ACD/LogP: -0.71; (2)ACD/LogD (pH 5.5): -3.51; (3)ACD/LogD (pH 7.4): -4.42; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 43.37 Å2; (12)Index of Refraction: 1.427; (13)Molar Refractivity: 22.17 cm3; (14)Molar Volume: 86.3 cm3; (15)Polarizability: 8.79×10-24cm3; (16)Surface Tension: 40.8 dyne/cm; (17)Density: 1.182 g/cm3; (18)Flash Point: 65 °C; (19)Enthalpy of Vaporization: 45.66 kJ/mol; (20)Boiling Point: 177.8 °C at 760 mmHg; (21)Vapour Pressure: 0.482 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-amino-cyclopropanecarboxylic acid. This reaction will need reagent 0.1 M tris(hydroxymethyl) aminomethane buffer (pH 8.5). The reaction time is 60 min with reaction temperature of 30 °C. The yield is about 100%.
Uses of 2-Oxobutyric acid: it can be used to produce 2-oxo-butyric acid ethyl ester by heating. It will need reagent HCl.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)O)CC
(2)InChI: InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
(3)InChIKey: TYEYBOSBBBHJIV-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
(5)Std. InChIKey: TYEYBOSBBBHJIV-UHFFFAOYSA-N