3-Hydroxy-3-methylhexanoic Acid

CAT: 0572-TRC-H251060-500MGSize: 500 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-H251060-500MGSize:500 mg

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CAS Number

58888-76-9

Synonyms

(R)/(S)-3-Hydroxy-3-methyl hexanoic Acid; beta-Hydroxy-beta-methylcaproic Acid; beta-Hydroxy-beta-methylhexanoic Acid;

Hazard Statement

Causes skin irritation

Purity

>95% (GC)

Smiles

CCCC(C)(O)CC(=O)O

Molecular Formula

C7H14O3

Molecular Weight

146.18

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

3-Hydroxy-3-methylhexanoic acid

3-hydroxy-3-methylhexanoic acid is a 3-hydroxy monocarboxylic acid that is hexanoic acid substituted by a hydroxy group and a methyl group at position 3. It is a metabolite found in human sweat. It has a role as a human metabolite. It is a volatile organic compound and a 3-hydroxy monocarboxylic acid. It is a conjugate acid of a 3-hydroxy-3-methylhexanoate.

CAS Number	58888-76-9
PubChem CID	16666688
IUPAC Name	3-hydroxy-3-methylhexanoic acid
Molecular Formula	C7H14O3
Molecular Weight	146.18
XLogP	0.5
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	10
Formal Charge	0
Complexity	122

SMILES

CCCC(C)(CC(=O)O)O

InChI

InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)

InChIKey

RGRNSTGIHROKJB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 58888-76-9

CID: 16666688

Formula: C7H14O3

MW: 146.18

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	146.18
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	146.094294304
Monoisotopic Mass	146.094294304
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	122
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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JH357528	3-Hydroxy-3-methylhexanoic acid
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OR1010893-01	3-Amino-5-methylhexanoic acid
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3-Hydroxy-3-methylhexanoic Acid

Chemical Information

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