chempirical

3,3-Dimethylglutaric acid

C7H12O4CAS 4839-46-7160.17 g/mol

Open in Covalent MOL file
OHOOOH
Carboxylic acid

Properties

Molecular formula
C7H12O4
Molar mass
160.17 g/mol
Exact mass
160.0736 Da
Melting point
103.5 °C
Boiling point
114–115 °C (at 1 Torr)
logP
0.96Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
4839-46-7
SMILES
CC(C)(CC(=O)O)CC(=O)O
InChIKey
DUHQIGLHYXLKAE-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)

Weigh it out

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

Names and synonyms

7 names
  • Pentanedioic acid, 3,3-dimethyl-
  • Glutaric acid, 3,3-dimethyl-
  • Glutaric acid, β,β-dimethyl-
  • 3,3-Dimethylpentanedioic acid
  • β,β-Dimethylglutaric acid
  • NSC 14987
  • NSC 49114

Reactions

Work with 3,3-Dimethylglutaric 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,3-Dimethylbutanoic acid1070-83-364 % similar 3-Hydroxy-3-methylglutaric acid503-49-158 % similar 3-Hydroxyisovaleric acid625-08-158 % similar 2,2-Dimethylsuccinic acid597-43-354 % similar 1,1-Cyclopentanediacetic acid16713-66-948 % similar 1-Methyl 2,2-dimethylbutanedioate32980-26-047 % similar 1,1-Cyclohexanediacetic acid4355-11-746 % similar 4,4-Dimethyl-2,6-piperidinedione1123-40-645 % similar

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

Same formula

Diethyl malonate105-53-3 Monoethyl glutarate1070-62-8 Pimelic acid111-16-0 Dimethyl glutarate1119-40-0 2-Methoxyethyl 3-oxobutanoate22502-03-0 1,3-Dimethyl 2-ethylpropanedioate26717-67-9 Poly(glyceryl methacrylate)28474-30-8 (±)-3-Methyladipic acid3058-01-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook