chempirical

Diethyl isoamylmalonate

C12H22O4CAS 5398-08-3230.30 g/mol

Open in Covalent MOL file
OOOO
Ester

Properties

Molecular formula
C12H22O4
Molar mass
230.30 g/mol
Exact mass
230.1518 Da
Boiling point
241 °C
logP
2.17Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
7

Identifiers

CAS number
5398-08-3
SMILES
CCOC(=O)C(CCC(C)C)C(=O)OCC
InChIKey
MPJCIHOJXMCSIM-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3

Weigh it out

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

Names and synonyms

9 names
  • Propanedioic acid, 2-(3-methylbutyl)-, 1,3-diethyl ester
  • Malonic acid, isopentyl-, diethyl ester
  • Propanedioic acid, (3-methylbutyl)-, diethyl ester
  • Diethyl 3-methylbutylmalonate
  • Diethyl isopentylmalonate
  • Diethyl 2-isopentylmalonate
  • (3-Methylbutyl)propanedioic acid diethyl ester
  • NSC 4569
  • 1,3-Diethyl 2-(3-methylbutyl)propanedioate

Work with Diethyl isoamylmalonate

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

Diethyl isobutylmalonate10203-58-471 % similar Propylmalonic acid diethyl ester2163-48-666 % similar 1,3-Diethyl 2-butylpropanedioate133-08-461 % similar Ethyl isobutyrate97-62-161 % similar 1,3-Diethyl 2-ethylpropanedioate133-13-159 % similar Manzanate39255-32-856 % similar 3-Cyano-1,1-propanedicarboxylic acid diethyl ester17216-62-556 % similar Ethyl cyclopropanecarboxylate4606-07-955 % similar

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

Same formula

Dipropyl adipate106-19-4 Dimethyl sebacate106-79-6 (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 2,2-dihydroxyacetate111969-64-3 1,3-Diethyl 2-(1-methylbutyl)propanedioate117-47-5 Dibutyl succinate141-03-7 1,6-Hexanediol diglycidyl ether16096-31-4 Diethyl suberate2050-23-9 Dodecanedioic acid693-23-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook