chempirical

1,3-Diethyl 2-(1-methylbutyl)propanedioate

C12H22O4CAS 117-47-5230.30 g/mol

Open in Covalent MOL file
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Ester

Properties

Molecular formula
C12H22O4
Molar mass
230.30 g/mol
Exact mass
230.1518 Da
Density
0.9731 g/mL (at 20 °C)
Boiling point
235–236 °C (at 729 Torr)
logP
2.17Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
117-47-5
SMILES
CCCC(C)C(C(=O)OCC)C(=O)OCC
InChIKey
RQFSNEWORATSCC-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h9-10H,5-8H2,1-4H3

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

Names and synonyms

8 names
  • Propanedioic acid, 2-(1-methylbutyl)-, 1,3-diethyl ester
  • Malonic acid, (1-methylbutyl)-, diethyl ester
  • Propanedioic acid, (1-methylbutyl)-, diethyl ester
  • Diethyl (1-methylbutyl)malonate
  • 1-(Methylbutyl)malonic acid diethyl ester
  • NSC 10820
  • NSC 62700
  • Diethyl 2-(pentan-2-yl)malonate

Work with 1,3-Diethyl 2-(1-methylbutyl)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

Diethyl (1-methylpropyl)malonate83-27-268 % similar Manzanate39255-32-863 % similar Propylmalonic acid diethyl ester2163-48-661 % similar 1,3-Diethyl 2-(1-methylethyl)propanedioate759-36-458 % similar Ethyl isobutyrate97-62-157 % similar Ethyl α-bromovalerate615-83-856 % similar Ethyl glycidate4660-80-455 % similar 1,3-Diethyl 2-butylpropanedioate133-08-453 % 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 Dibutyl succinate141-03-7 1,6-Hexanediol diglycidyl ether16096-31-4 Diethyl suberate2050-23-9 Diethyl isoamylmalonate5398-08-3 Dodecanedioic acid693-23-2

Elsewhere

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