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

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Calcium β-hydroxy-β-methylbutyrate135236-72-5Salt

Similar compounds

3-Hydroxy-3-methylglutaric acid503-49-160 % similar 3,3-Dimethylbutanoic acid1070-83-358 % similar 3,3-Dimethylglutaric acid4839-46-758 % similar 2-Methyl-2-pentanol-4-one123-42-254 % similar (R)-(-)-Citramalic acid6236-10-852 % similar 3-Hydroxy-3-methyl-4,4,4-trifluorobutyric acid338-03-450 % similar 3-Ethyl-3-methylpentanedioic acid5345-01-750 % similar 2,2-Dimethylsuccinic acid597-43-350 % 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 alpha-hydroxyisobutyrate2110-78-3 3,3-Bisz-(hydroxymethyl)-oxetane2754-18-9 (±)-2-Hydroxy-2-methylbutyric acid3739-30-8 Methyl 3-methoxypropionate3852-09-3 Ethyl 2-methoxyacetate3938-96-3

Elsewhere

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