2-HYDROXY-3-METHYLBUTYRIC ACID
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2-HYDROXY-3-METHYLBUTYRIC ACID
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CAS No:
4026-18-0
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Formula:
C5H10O3
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Chemical Name:
2-HYDROXY-3-METHYLBUTYRIC ACID
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Synonyms:
(+/-)-2-HYDROXY-3-METHYLBUTYRIC ACID;2-HYDROXY-3-METHYLBUTYRIC ACID;A-HYDROXYISOVALERIC ACID;AKOS 239-06;(+/-)-ALPHA-HYDROXYISOVALERIC ACID;ALPHA-HYDROXYISOVALERIC ACID;(+/-)-2-HYDROXY-3-METHYLBUTYRIC ACID, 99 %;(2S)-2-hydroxy-3-methyl-butanoic acid
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CAS No:
Description
2-Hydroxy-3-methylbutanoic acid is a close structure analogue of GHB, which is a naturally occurring neurotransmitter and a psychoactive drug.
Solid
2-hydroxy-3-methylbutyric acid is a valine derivative that is valine in which the amino group has been replaced by a hydroxy group. It has a role as a human metabolite. It derives from an isovaleric acid. It is a conjugate acid of a 2-hydroxy-3-methylbutyrate.
White Solid
Chiral resolution of 2-hydroxy-3-methylbutyric acid without derivatization has been studied by capillary electrophoresis using 2-hydroxypropyl-β-cyclodextrin.
Characteristics
57.5
0.5
Solid
1.136±0.06 g/cm3(Predicted)
86-87 °C (lit.)
120-125 °C(Press: 17 Torr)
111.8±16.3 °C
1.455
350 mg/mL
0.00793mmHg at 25°C
3.87±0.16(Predicted)
118.65 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Sealed in dry,Room Temperature
Safety Information
NONH for all modes of transport
3
Xi
26-36
Xi
P261-P305 + P351 + P338
36/37/38
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-HYDROXY-3-METHYLBUTYRIC ACID Use and Manufacturing
2-Hydroxy-3-methylbutyric Acid is a α-hydroxylated butyric acid derivative used as a marker in chemical diagnosis of organic aciduria and other inborn errors. 2-Hydroxy-3-methylbutyric Acid is also us ed as a metabolomic biomarkers in preeclampsia.
2-Hydroxy-3-methylbutyric acid is employed as internal standard for analysis of ethylene glycol (EG) and γ-hydroxybutyrate (GHB) in whole blood.
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]
Computed Properties
Molecular Weight:118.13
XLogP3:0.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:118.062994177
Monoisotopic Mass:118.062994177
Topological Polar Surface Area:57.5
Heavy Atom Count:8
Complexity:87.7
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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