CAS No.759-05-7,3-METHYL-2-OXOBUTYRIC ACIDDISCONTINUED Suppliers

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Basic Information

Molecular Structure:
CAS No.:	759-05-7
Name:	3-METHYL-2-OXOBUTYRIC ACIDDISCONTINUED
Article Data:	103

Formula:	C₅H₈O₃
Molecular Weight:	116.117
Synonyms:	Butyricacid, 3-methyl-2-oxo- (8CI);2-Ketoisovaleric acid;2-Oxo-3-methylbutanoicacid;2-Oxo-3-methylbutyric acid;2-Oxoisovaleric acid;2-keto-3-Methylbutyricacid;3-Methyl-2-oxobutanoate;3-Methyl-2-oxobutanoic acid;3-Methyl-2-oxobutyrate;3-Methyl-2-oxobutyric acid;Dimethylpyruvic acid;Isopropylglyoxylic acid;Ketovaline;a-Ketoisovaleric acid;a-Oxo-b-methylbutyric acid;a-Oxoisovaleric acid;a-keto-Isovaleric acid;a-keto-b-Methylbutyric acid;
EINECS:	212-065-4
Density:	1.125 g/cm³
Melting Point:	31.5℃
Boiling Point:	170.2 °C at 760 mmHg
Flash Point:	71 °C
Solubility:	400.6g/L(20 oC)
PSA:	54.37000
LogP:	0.29610

Synthetic route

: 20201-24-5
ethyl 3-methyl-2-oxobutanoate

: 759-05-7
3-methyl-2-ketobutanoic acid

Conditions

Conditions	Yield
With water; lithium hydroxide at 0 - 25℃; for 1h; Inert atmosphere;	95%
With sodium hydroxide In water at 0 - 23℃; for 0.666667h;	62%
With potassium hydroxide

: 7682-64-6
4-isopropylidene-oxazolidine-2,5-dione

: 759-05-7
3-methyl-2-ketobutanoic acid

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran for 0.5h; Ambient temperature;	95%

: 152343-06-1
2,5-dihydro-4-(1-methylethyl)-2-(3-oxocyclohexyl)-oxazol-5-one

A: 759-05-7
3-methyl-2-ketobutanoic acid

B: 69814-26-2
3-oxocyclohexanecarbaldehyde

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran Ambient temperature;	A n/a B 84%

: 152343-05-0
methyl 2,5-dihydro-4-(1-methylethyl)-γ,5-dioxo-2-oxazol-undecanoate

A: 759-05-7
3-methyl-2-ketobutanoic acid

B: 50266-44-9
11-formyl-9-oxo-undecanoic acid methyl ester

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran Ambient temperature;	A n/a B 80%

: 152343-03-8
2,5-dihydro-4-(1-methylethyl)-5-oxo-2-(3-oxobutyl)-oxazol-5-one

A: 626-96-0
4-oxopentanal

B: 759-05-7
3-methyl-2-ketobutanoic acid

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran Ambient temperature;	A 76% B n/a

: 152343-04-9
methyl 2,5-dihydro-4-(1-methylethyl)-5-oxo-2-oxazol-propionate

A: 759-05-7
3-methyl-2-ketobutanoic acid

B: 13865-19-5
4-oxobutanoic acid methyl ester

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran Ambient temperature;	A n/a B 72%

: 152343-07-2
2,5-dihydro-4-(1-methylethyl)-2-(3-oxocyclopentyl)-oxazol-5-one

A: 759-05-7
3-methyl-2-ketobutanoic acid

B: 77852-95-0, 65550-06-3
3-formylcyclopentanone

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran Ambient temperature;	A n/a B 70%

: 2357-39-3
2-trifluoromethyl-4-isopropyl-Δ3-oxazolin-5-one

: 759-05-7
3-methyl-2-ketobutanoic acid

Conditions

Conditions	Yield
With water; sodium hydroxide at 20℃; for 12h; Inert atmosphere;	69%

: 152343-08-3
2,5-dihydro-4-(1-methylethyl)-2-(2-nitroethyl)-oxazol-5-one

A: 759-05-7
3-methyl-2-ketobutanoic acid

B: 58657-26-4
3-nitropropanaldehyde

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran Ambient temperature;	A n/a B 64%

: 2-[((R)-2,2-Dimethyl-[1,3]dioxolan-4-yl)-hydroxy-methyl]-4-isopropyl-2H-oxazol-5-one

A: 759-05-7
3-methyl-2-ketobutanoic acid

B: 583-50-6
D-erythrose

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran Ambient temperature;	A n/a B 59%

Raw Materials

95-92-1

516-06-3

Downstream Products

127-17-3

78-84-2

79-31-2

328-39-2

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- China (Mainland)(49)
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Specification

The Butanoic acid,3-methyl-2-oxo- is an organic compound with the formula C₅H₈O₃. The IUPAC name of this chemical is 3-methyl-2-oxobutanoic acid. With the CAS registry number 759-05-7, it is also named as 2-Ketoisovaleric acid.

Physical properties about Butanoic acid,3-methyl-2-oxo- are: (1)ACD/LogP: -0.36; (2)ACD/LogD (pH 5.5): -3.23; (3)ACD/LogD (pH 7.4): -4.08; (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: 1.432; (13)Molar Refractivity: 26.76 cm³; (14)Molar Volume: 103.1 cm³; (15)Polarizability: 10.61×10^-24cm³; (16)Surface Tension: 37.4 dyne/cm; (17)Density: 1.125 g/cm³; (18)Flash Point: 71 °C; (19)Enthalpy of Vaporization: 44.83 kJ/mol; (20)Boiling Point: 170.2 °C at 760 mmHg; (21)Vapour Pressure: 0.732 mmHg at 25°C.

Uses of Butanoic acid,3-methyl-2-oxo-: it can be used to produce valine at temperature of 20 °C. It will need reagent ammonium acetate, sodium cyanoborohydride and solvent methanol with reaction time of 46 hours. The yield is about 50%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)O)C(C)C
(2)InChI: InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
(3)InChIKey: QHKABHOOEWYVLI-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
(5)Std. InChIKey: QHKABHOOEWYVLI-UHFFFAOYSA-N