chempirical

Methyl α,α-dimethylacetoacetate

C7H12O3CAS 38923-57-8144.17 g/mol

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EsterKetone

Properties

Molecular formula
C7H12O3
Molar mass
144.17 g/mol
Exact mass
144.0786 Da
Density
0.9955 g/mL (at 20 °C)
Boiling point
95–100 °C (at 0.2 Torr)
logP
0.77Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
38923-57-8
SMILES
COC(=O)C(C)(C)C(C)=O
InChIKey
LVSDLZIEHYYLTC-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-5(8)7(2,3)6(9)10-4/h1-4H3

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Names and synonyms

5 names
  • Butanoic acid, 2,2-dimethyl-3-oxo-, methyl ester
  • Methyl 2,2-dimethyl-3-oxobutanoate
  • Methyl 2,2-dimethylacetoacetate
  • Methyl 2,2-dimethyl-3-oxobutyrate
  • NSC 93904

Work with Methyl α,α-dimethylacetoacetate

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

Methyl 2-bromo-2-methylpropanoate23426-63-350 % similar Methyl pivalate598-98-150 % similar Methyl 2-hydroxyisobutyrate2110-78-345 % similar 1,1′-Dimethyl 2,2′-(1,2-diazenediyl)bis[2-methylpropanoate]2589-57-345 % similar Methyl 2-fluoroisobutyrate338-76-145 % similar Dimethyl difluoromalonate379-95-343 % similar Methyl trifluoroacetate431-47-043 % similar Methyl trichloroacetate598-99-243 % similar

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

Same formula

Ethyl 3-ethoxy-2-propenoate1001-26-9 Methyl tetrahydropyran-4-carboxylate110238-91-0 4-(2-Hydroxypropoxy)-2-butyn-1-ol1606-79-7 Ethyl tetrahydrofuroate16874-34-3 4-Hydroxycyclohexanecarboxylic acid17419-81-7 Ethyl 3-methyl-2-oxobutanoate20201-24-5 4-Hydroxybutyl acrylate2478-10-6 Polyethylene glycol methyl ether methacrylate26915-72-0

Elsewhere

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