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| CAS No.: | 625-08-1 |
|---|---|
| Name: | BETA-HYDROXYISOVALERIC ACID |
| Article Data: | 42 |
| Molecular Structure: | |
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|
|
| Formula: | C5H10O3 |
| Molecular Weight: | 118.133 |
| 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); |
| EINECS: | 626-699-8 |
| Density: | 1.144 g/cm3 |
| Melting Point: | -80 °C(lit.) |
| Boiling Point: | 242.8 °C at 760 mmHg |
| Flash Point: | 114.9 °C |
| Solubility: | Soluble in water and ethanol. |
| Appearance: | colorless to light yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 57.53000 |
| LogP: | 0.23200 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 18267-36-2
ethyl 3-hydroxy-3-methylbutanoate
- 625-08-1
3-Hydroxy-3-methylbutyric acid
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide at 20℃; | 93% |
| With sodium hydroxide In water at 20℃; | 93% |
- 625-08-1
3-Hydroxy-3-methylbutyric acid
| Conditions | Yield |
|---|---|
| With lithium hydroxide; water In ethanol at 20℃; for 3h; Hydrolysis; | 91% |
- 625-08-1
3-Hydroxy-3-methylbutyric acid
| Conditions | Yield |
|---|---|
| Stage #1: C11H16NO2(1+)*I(1-) With sodium hydroxide In water at 90℃; for 1h; Stage #2: With hydrogenchloride In water | 54% |
- 625-08-1
3-Hydroxy-3-methylbutyric acid
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With water In aq. phosphate buffer at 37℃; for 24h; Reagent/catalyst; Enzymatic reaction; | 26% |
| Conditions | Yield |
|---|---|
| With water |
| Conditions | Yield |
|---|---|
| With alkaline permanganate |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With permanganate(VII) ion |
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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%.
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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