2,2-Dimethylbutanoic acid
Properties
- Molecular formula
- C6H12O2
- Molar mass
- 116.16 g/mol
- Exact mass
- 116.0837 Da
- Density
- 0.9449 g/mL (at 0 °C)
- Melting point
- −14 °C
- Boiling point
- 186 °C
- logP
- 1.51Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 2
Identifiers
CAS number
595-37-9SMILES
CCC(C)(C)C(=O)OInChIKey
VUAXHMVRKOTJKP-UHFFFAOYSA-NInChI
InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
10 names
- Butanoic acid, 2,2-dimethyl-
- Butyric acid, 2,2-dimethyl-
- Butyric acid, α,α-dimethyl-
- 2,2-Dimethylbutyric acid
- α,α-Dimethylbutyric acid
- Neohexanoic acid
- α,α-Dimethylbutanoic acid
- NSC 16045
- NSC 741804
- tert-Amylcarboxylic acid
Work with 2,2-Dimethylbutanoic 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
2,2-Dimethylpentanoic acid1185-39-362 % similar
Hydroxypivalic acid4835-90-960 % similar
2,2-Diethylpropanedioic acid510-20-358 % similar
3-Chloro-2,2-dimethylpropanoic acid13511-38-158 % similar
(±)-2-Hydroxy-2-methylbutyric acid3739-30-856 % similar
2,2-Dimethylsuccinic acid597-43-356 % similar
Dl-isovaline465-58-754 % similar
Isovaline595-39-154 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds