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3-Hydroxyisovaleric acid

3-Hydroxyisovaleric acid structure

CAS No:
625-08-1
Formula:
C5H10O3
Chemical Name:
3-Hydroxyisovaleric acid
Synonyms:
Butanoic acid,3-hydroxy-3-methyl-;Butyric acid,3-hydroxy-3-methyl-;3-Hydroxy-3-methylbutanoic acid;β-Hydroxyisovaleric acid;3-Hydroxyisovaleric acid;3-Hydroxy-3-methylbutyric acid;β-Hydroxy-β-methylbutyric acid;3-Methyl-3-hydroxybutyric acid
Categories:
Active Pharmaceutical Ingredients > Respiratory Drugs

Description

3-Hydroxyisovaleric acid is a normal human metabolite excreted in the urine.

Solid

3-hydroxyisovaleric acid is a 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency. It has a role as a human metabolite. It derives from a butyric acid and an isovaleric acid. It is a conjugate acid of a 3-hydroxyisovalerate.|beta-Hydroxyisovaleric acid is under investigation in clinical trial NCT03018496 (Investigating the Effects of Beta-Hydroxy-Beta-Methylbutyrate on Glucose Handling in Older and Younger Men.).

3-Hydroxyisovaleric acid Basic Attributes

Molecular Weight：

118.13

Exact Mass：

118.13

EC Number：

1592732-453-0

UNII：

3F752311CD

DSSTox ID：

DTXSID20211535

HScode：

2918199090

Characteristics

PSA：

57.5

XLogP3：

-0.3

Appearance：

Pale yellow Liquid

Density：

0.9384 g/cm³ @ Temp: 20 °C

Melting Point：

<-32 °C

Boiling Point：

162 °C

Flash Point：

113 °C

Refractive Index：

n20/D 1.4415(lit.)

Water Solubility：

soluble in water and ethanol.

Storage Conditions：

Refrigerator

Safety Information

Transport codes：

UN 3334

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|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 46 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-hydroxyisovaleric acid

3-Hydroxyisovaleric acid Use and Manufacturing

Uses

β-Hydroxyisovaleric Acid is a metabolite of the essential amino acid Leucine and is synthesized in the human body. Studies suggest that β-Hydroxyisovaleric Acid may have an effect on increasing muscle weight and strength. The presence of elevated β-Hydroxyisovaleric Acid is a sensitive marker of biotin deficiency and may indicate the presence of a genetic disorder such as biotinidase deficiency or holocarboxylase synthetase deficiency.

Use Classification：

Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]

Computed Properties

Molecular Weight:118.13
XLogP3:-0.3
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:95.8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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