chempirical

1-(1,1-Dimethylethyl) 3-methyl propanedioate

C8H14O4CAS 42726-73-8174.20 g/mol

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Ester

Properties

Molecular formula
C8H14O4
Molar mass
174.20 g/mol
Exact mass
174.0892 Da
Density
1.02 g/mL (at 25 °C)
Melting point
118–120 °C
Boiling point
83–84 °C (at 15 Torr)
logP
0.89Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
42726-73-8
SMILES
COC(=O)CC(=O)OC(C)(C)C
InChIKey
XPSYZCWYRWHVCC-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5H2,1-4H3

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Names and synonyms

7 names
  • Propanedioic acid, 1-(1,1-dimethylethyl) 3-methyl ester
  • Propanedioic acid, 1,1-dimethylethyl methyl ester
  • Malonic acid, tert-butyl methyl ester
  • Methyl tert-butyl malonate
  • tert-Butyl methyl malonate
  • Malonic acid methyl tert-butyl ester
  • 3-O-tert-Butyl 1-O-methyl propanedioate

Work with 1-(1,1-Dimethylethyl) 3-methyl propanedioate

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 malonate108-59-865 % similar 1-(1,1-Dimethylethyl) 3-ethyl propanedioate32864-38-360 % similar Mono-tert-butyl malonate40052-13-957 % similar Methyl 4,4-dimethyl-3-oxopentanoate55107-14-755 % similar tert-Butyl propionate20487-40-554 % similar 1,5-Dimethyl 3-oxopentanedioate1830-54-252 % similar tert-Butyl chloroacetate107-59-552 % similar tert-Butyl bromoacetate5292-43-352 % similar

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

Same formula

2,3-Diacetoxybutane1114-92-7 1,3-Butylene glycol diacetate1117-31-3 (E)-Ethyl 4,4-dimethoxybut-2-enoate114736-25-3 Diethyl succinate123-25-1 1,4-Bis(2-hydroxyethoxy)-2-butyne1606-85-5 Glycol diglycidyl ether2224-15-9 Suberic acid505-48-6 Dimethyl isosorbide5306-85-4

Elsewhere

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