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Beta-Hydroxyisovaleric acid

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Name

Beta-Hydroxyisovaleric acid

EINECS 626-699-8
CAS No. 625-08-1 Density 1.144 g/cm3
PSA 57.53000 LogP 0.23200
Solubility Soluble in water and ethanol. Melting Point -80 °C(lit.)
Formula C5H10O3 Boiling Point 242.8 °C at 760 mmHg
Molecular Weight 118.133 Flash Point 114.9 °C
Transport Information N/A Appearance colorless to light yellow liquid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 625-08-1 (BETA-HYDROXYISOVALERIC ACID) Hazard Symbols IrritantXi
Synonyms

b-Hydroxyisovaleric acid;b-Hydroxy-b-methylbutyric acid;3-Hydroxy-3-methylbutyric acid;3-Hydroxyisovaleric acid;3-Hydroxy-3-methylbutanoic acid;Butyricacid, 3-hydroxy-3-methyl- (6CI,7CI,8CI);

Article Data 42

Beta-Hydroxyisovaleric acid Synthetic route

18267-36-2

ethyl 3-hydroxy-3-methylbutanoate

625-08-1

3-Hydroxy-3-methylbutyric acid

Conditions
ConditionsYield
With water; sodium hydroxide at 20℃;93%
With sodium hydroxide In water at 20℃;93%

6,6-dimethyl-4-oxo-2-phenyl-[1,3]oxazinane-3-carboxylic acid tert-butyl ester

625-08-1

3-Hydroxy-3-methylbutyric acid

Conditions
ConditionsYield
With lithium hydroxide; water In ethanol at 20℃; for 3h; Hydrolysis;91%

C11H16NO2(1+)*I(1-)

625-08-1

3-Hydroxy-3-methylbutyric acid

Conditions
ConditionsYield
Stage #1: C11H16NO2(1+)*I(1-) With sodium hydroxide In water at 90℃; for 1h;
Stage #2: With hydrogenchloride In water
54%

C11H16NO2(1+)*Cl(1-)

625-08-1

3-Hydroxy-3-methylbutyric acid

Conditions
ConditionsYield
Stage #1: C11H16NO2(1+)*Cl(1-) With sodium hydroxide In water at 90℃; for 1h;
Stage #2: With hydrogenchloride In water
41%
13635-04-6

3-hydroxy-3-methylbutyronitrile

625-08-1

3-Hydroxy-3-methylbutyric acid

Conditions
ConditionsYield
With water In aq. phosphate buffer at 37℃; for 24h; Reagent/catalyst; Enzymatic reaction;26%
1823-52-5

4,4-dimethyloxetan-2-one

A

625-08-1

3-Hydroxy-3-methylbutyric acid

B

115-11-7

isobutene

Conditions
ConditionsYield
With water
503-74-2

3-methylbutyric acid

625-08-1

3-Hydroxy-3-methylbutyric acid

Conditions
ConditionsYield
With alkaline permanganate
624-97-5

2-methylpent-4-en-2-ol

625-08-1

3-Hydroxy-3-methylbutyric acid

Conditions
ConditionsYield
With permanganate(VII) ion
With chromic acid
67-66-3

chloroform

873380-25-7

5-acetoxy-5-methyl-hex-1-en-3-one

A

64-18-6

formic acid

B

625-08-1

3-Hydroxy-3-methylbutyric acid

C

64-19-7

acetic acid

Conditions
ConditionsYield
beim Ozonisieren und Zersetzen des Ozonids mit H2O2;
871888-50-5

(±)-4-methyl-1,2,4-pentanetriol

625-08-1

3-Hydroxy-3-methylbutyric acid

Conditions
ConditionsYield
With permanganate(VII) ion

Beta-Hydroxyisovaleric acid Specification

The Beta-Hydroxyisovaleric acid, with CAS registry number 625-08-1, belongs to the following product category: Pharmaceutical Raw Materials. It has the systematic name of 3-hydroxy-3-methylbutanoic acid. This chemical is a kind of colorless to light yellow liquid. And it should be stored in the refrigerator. And the chemical formula of this chemical is C5H10O3.

Physical properties of Beta-Hydroxyisovaleric acid: (1)ACD/LogP: -0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.03; (4)ACD/LogD (pH 7.4): -3.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 28.27 cm3; (15)Molar Volume: 103.2 cm3; (16)Polarizability: 11.21×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.144 g/cm3; (19)Flash Point: 114.9 °C; (20)Enthalpy of Vaporization: 55.75 kJ/mol; (21)Boiling Point: 242.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00567 mmHg at 25°C.

Preparation: this chemical can be prepared by 6,6-dimethyl-4-oxo-2-phenyl-[1,3]oxazinane-3-carboxylic acid tert-butyl ester. This reaction will need reagents LiOH, H2O and solvent ethanol. The reaction time is 3 hour(s) with reaction temperature of 20 ℃. The yield is about 91%.

When you are using this chemical, please be cautious about it as the following:
The Beta-Hydroxyisovaleric acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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(O)CC(O)(C)C
(2)InChI: InChI=1/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
(3)InChIKey: AXFYFNCPONWUHW-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
(5)Std. InChIKey: AXFYFNCPONWUHW-UHFFFAOYSA-N

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