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Product No: AB0616

3-Hydroxy-3-methylbutanoic acid, 95%

Name: 3-Hydroxy-3-methylbutanoic acid
Brand: Chempure

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CAS Number

625-08-1

Molecular Weight

118.13

Formula

C5H10O3

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IUPAC name	3-hydroxy-3-methylbutanoic acid
canonical smiles	CC(C)(CC(=O)O)O
inchi	InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
inchi key	AXFYFNCPONWUHW-UHFFFAOYSA-N
molecular formula	C5H10O3
synonyms	beta-Hydroxyisovaleric acid 625-08-1 3-Hydroxy-3-methylbutanoic acid 3-Hydroxyisovaleric acid 3-Hydroxy-3-methylbutyric acid
Compound Description	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 is functionally related to 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 . beta-Hydroxyisovaleric acid is a natural product found in Aloe africana, Arabidopsis thaliana, and other organisms with data available. Juven is an orally bioavailable nutritional supplement. Juven contains the amino acids glutamine and arginine in addition to beta-hydroxy-beta-methylbutyrate . This agent may promote muscle protein synthesis and increase muscle mass. 3-Hydroxyisovaleric acid is a normal human metabolite excreted in the urine. Elevated levels of this compound are found in several inherited disorders such as Dihydrolipoamide dehydrogenase Deficiency, 3-Methylcrotonyl-CoA carboxylase 1 deficiency, 3-Hydroxy-3-methylglutaryl-CoA lyase deficiency . .

Computed Properties

Molecular Weight:	118.13 g/mol
XLogP3:	-0.3
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	2
Exact Mass:	118.062994177 g/mol
Monoisotopic Mass:	118.062994177 g/mol
Topological Polar Surface Area:	57.5 Å²
Heavy Atom Count:	8
Formal Charge:	0
Complexity:	95.8
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Lactic Acid

Serine

Hexylene Glycol

Isovaleric acid

Levulinic acid

Diacetone Alcohol

Lactic Acid, L-

beta-Hydroxyisovaleric acid

4-Hydroxybutanoic acid

4-Methylpentanoic acid

Iodoacetic acid

Acetone cyanohydrin

3-Mercaptopropionic acid

3-Hydroxybutyric acid

3-Methyl crotonic acid

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

toxicity summary	3-Hydroxyisovaleric acid is a normal human metabolite excreted in the urine. Elevated levels of this compound are found in several disorders due to impairment of renal reclamation of biotin. Levels may also be increased from prolonged consumption of raw egg-whites.
symptoms
health effects	Chronically high levels of 3-hydroxyisovaleric acid are associated with at least 4 inborn errors of metabolism including: 3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency, 3-Methylglutaconic Aciduria Type I, Biotinidase deficiency and Isovaleric Aciduria.
carcinogen classification	default_key: No indication of carcinogenicity to humans .

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	3-hydroxy-3-methylbutanoic acid
canonical smiles	CC(C)(CC(=O)O)O
inchi	InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
inchi key	AXFYFNCPONWUHW-UHFFFAOYSA-N
molecular formula	C5H10O3
synonyms	beta-Hydroxyisovaleric acid 625-08-1 3-Hydroxy-3-methylbutanoic acid 3-Hydroxyisovaleric acid 3-Hydroxy-3-methylbutyric acid
Compound Description	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 is functionally related to 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 . beta-Hydroxyisovaleric acid is a natural product found in Aloe africana, Arabidopsis thaliana, and other organisms with data available. Juven is an orally bioavailable nutritional supplement. Juven contains the amino acids glutamine and arginine in addition to beta-hydroxy-beta-methylbutyrate . This agent may promote muscle protein synthesis and increase muscle mass. 3-Hydroxyisovaleric acid is a normal human metabolite excreted in the urine. Elevated levels of this compound are found in several inherited disorders such as Dihydrolipoamide dehydrogenase Deficiency, 3-Methylcrotonyl-CoA carboxylase 1 deficiency, 3-Hydroxy-3-methylglutaryl-CoA lyase deficiency . .

Computed Properties

Molecular Weight:	118.13 g/mol
XLogP3:	-0.3
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	2
Exact Mass:	118.062994177 g/mol
Monoisotopic Mass:	118.062994177 g/mol
Topological Polar Surface Area:	57.5 Å²
Heavy Atom Count:	8
Formal Charge:	0
Complexity:	95.8
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Lactic Acid

Serine

Hexylene Glycol

Isovaleric acid

Levulinic acid

Diacetone Alcohol

Lactic Acid, L-

beta-Hydroxyisovaleric acid

4-Hydroxybutanoic acid

4-Methylpentanoic acid

Iodoacetic acid

Acetone cyanohydrin

3-Mercaptopropionic acid

3-Hydroxybutyric acid

3-Methyl crotonic acid

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

toxicity summary	3-Hydroxyisovaleric acid is a normal human metabolite excreted in the urine. Elevated levels of this compound are found in several disorders due to impairment of renal reclamation of biotin. Levels may also be increased from prolonged consumption of raw egg-whites.
symptoms
health effects	Chronically high levels of 3-hydroxyisovaleric acid are associated with at least 4 inborn errors of metabolism including: 3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency, 3-Methylglutaconic Aciduria Type I, Biotinidase deficiency and Isovaleric Aciduria.
carcinogen classification	default_key: No indication of carcinogenicity to humans .

Product No: AB0616

3-Hydroxy-3-methylbutanoic acid, 95%

Product No: AB0616

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

TOXICITY

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AB0616

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

TOXICITY

Require a Sample Certificate of Analysis (COA) ?