chempirical

Methyl 4,4-dimethyl-3-oxopentanoate

C8H14O3CAS 55107-14-7158.20 g/mol

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Properties

Molecular formula
C8H14O3
Molar mass
158.20 g/mol
Exact mass
158.0943 Da
Boiling point
67–70 °C (at 13 Torr)
logP
1.16Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
55107-14-7
SMILES
COC(=O)CC(=O)C(C)(C)C
InChIKey
XTXCFTMJPRXBBC-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3

Weigh it out

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

Names and synonyms

10 names
  • Pentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester
  • Methyl pivaloylacetate
  • Methyl 3-oxo-4,4-dimethylpentanoate
  • Methyl 4,4-dimethyl-3-oxovalerate
  • 4,4-Dimethyl-3-oxovaleric acid methyl ester
  • Pivaloylacetic acid methyl ester
  • Methyl tert-butylcarbonylacetate
  • NSC 246205
  • 4,4-Dimethyl-3-oxopentanoic acid methyl ester
  • 1-Methoxy-4,4-dimethyl-1,3-dioxopentane

Work with Methyl 4,4-dimethyl-3-oxopentanoate

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

Dimethyl malonate108-59-861 % similar Ethyl pivaloylacetate17094-34-759 % similar 2,2,6,6-Tetramethyl-3,5-heptanedione1118-71-457 % similar 1-(1,1-Dimethylethyl) 3-methyl propanedioate42726-73-855 % similar 1,5-Dimethyl 3-oxopentanedioate1830-54-254 % similar Methyl acetoacetate105-45-350 % similar Methyl 3-chloro-3-oxopropanoate37517-81-048 % similar Dimethyl succinate106-65-048 % similar

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

Same formula

Butyric anhydride106-31-0 Ethyl 5-oxohexanoate13984-57-1 tert-Butyl acetoacetate1694-31-1 Methyl 4-hydroxycyclohexanecarboxylate17449-76-2 Ethoxyethyl methacrylate2370-63-0 Ethyl 3-oxohexanoate3249-68-1 Methyl 3-oxoheptanoate39815-78-6 Butyl acetoacetate591-60-6

Elsewhere

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