2,2-Dimethylbutanoic acid

C6H12O2CAS 595-37-9116.16 g/mol

Open in Covalent MOL file
OOH
Carboxylic 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

Hazards

Warning
Irritant (GHS07)

Aggregated from 133 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
595-37-9
SMILES
CCC(C)(C)C(=O)O
InChIKey
VUAXHMVRKOTJKP-UHFFFAOYSA-N
InChI
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 2,2,6,6-Tetramethylpimelic acid2941-45-960 % similar Hydroxypivalic acid4835-90-960 % similar 2,2-Diethylpropanedioic acid510-20-358 % similar Beta-Chloropivalic acid13511-38-158 % similar 2,2-Dimethylhexanoic acid813-72-957 % similar (±)-2-Hydroxy-2-methylbutyric acid3739-30-856 % similar 2,2-Dimethylsuccinic acid597-43-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Hydroxymethyl)tetrahydropyran100-72-1 3-Methylpentanoic acid105-43-1 sec-Butyl acetate105-46-4 Ethyl butyrate105-54-4 Propyl propanoate106-36-5 3,3-Dimethylbutanoic acid1070-83-3 Isobutyl acetate110-19-0 Isoamyl formate110-45-2

Elsewhere

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