chempirical

3-Hydroxyisovaleric acid

C5H10O3CAS 625-08-1118.13 g/mol

Open in Covalent MOL file
HOOOH
AlcoholCarboxylic acid

Properties

Molecular formula
C5H10O3
Molar mass
118.13 g/mol
Exact mass
118.0630 Da
Density
0.9384 g/mL (at 20 °C)
Melting point
below −32 °C
Boiling point
162 °C
logP
0.23Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Identifiers

CAS number
625-08-1
SMILES
CC(C)(O)CC(=O)O
InChIKey
AXFYFNCPONWUHW-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

7 names
  • β-Hydroxy-β-methylbutyric acid
  • 3-Methyl-3-hydroxybutyric acid
  • Butanoic acid, 3-hydroxy-3-methyl-
  • Butyric acid, 3-hydroxy-3-methyl-
  • 3-Hydroxy-3-methylbutanoic acid
  • β-Hydroxyisovaleric acid
  • 3-Hydroxy-3-methylbutyric acid

Work with 3-Hydroxyisovaleric acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Hydroxy-3-methylglutaric acid503-49-160 % similar 3,3-Dimethylbutanoic acid1070-83-358 % similar 2,2-Dimethylsuccinic acid597-43-350 % similar Calcium β-hydroxy-β-methylbutyrate135236-72-547 % similar Citric acid77-92-946 % similar 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid1547-36-045 % similar 1,1-Cyclopentanediacetic acid16713-66-944 % similar 1-Methyl 2,2-dimethylbutanedioate32980-26-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Diethyl carbonate105-58-8 Ethylene glycol monomethyl ether acetate110-49-6 (S)-2-Hydroxy-3-methylbutanoic acid17407-55-5 Methyl 2-hydroxyisobutyrate2110-78-3 (±)-2-Hydroxy-2-methylbutyric acid3739-30-8 Methyl 3-methoxypropionate3852-09-3 Ethyl 2-methoxyacetate3938-96-3 Methyl (-)-3-hydroxybutyrate3976-69-0

Elsewhere

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