chempirical

1,3-Diethyl 2-butylpropanedioate

C11H20O4CAS 133-08-4216.28 g/mol

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Ester

Properties

Molecular formula
C11H20O4
Molar mass
216.28 g/mol
Exact mass
216.1362 Da
Density
0.9745 g/mL (at 20 °C)
Melting point
238 °C
Boiling point
237.5 °C
logP
1.92Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
7

Hazards

Warning
Irritant (GHS07)

Aggregated from 108 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
133-08-4
SMILES
CCCCC(C(=O)OCC)C(=O)OCC
InChIKey
RPNFNBGRHCUORR-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3

Weigh it out

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

Names and synonyms

12 names
  • Propanedioic acid, 2-butyl-, 1,3-diethyl ester
  • Malonic acid, butyl-, diethyl ester
  • Propanedioic acid, butyl-, diethyl ester
  • Diethyl butylmalonate
  • Diethyl n-butylmalonate
  • Butylmalonic acid diethyl ester
  • Ethyl butylmalonate
  • Diethyl α-butylmalonate
  • Diethyl 2-butylmalonate
  • Butylpropanedioic acid diethyl ester
  • NSC 4565
  • Diethyl 2-n-butylmalonate

Work with 1,3-Diethyl 2-butylpropanedioate

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

Propylmalonic acid diethyl ester2163-48-678 % similar 2-Acetylhexanoic acid ethyl ester1540-29-077 % similar Diethyl (3-chloropropyl)malonate18719-43-268 % similar Ethyl 2-acetyloctanoate29214-60-668 % similar Ethyl 2-bromohexanoate615-96-366 % similar Ethyl 2-oxocyclopentanecarboxylate611-10-963 % similar Diethyl isoamylmalonate5398-08-361 % similar Ethyl 2-oxocyclohexanecarboxylate1655-07-861 % similar

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

Same formula

Diethyl isobutylmalonate10203-58-4 Dimethyl azelate1732-10-1 Neopentyl glycol diglycidyl ether17557-23-2 Undecanedioic acid1852-04-6 Diethyl pimelate2050-20-6 2,2,6,6-Tetramethylpimelic acid2941-45-9 1,3-Bis(1,1-dimethylethyl) propanedioate541-16-2 Butyl butyryllactate7492-70-8

Elsewhere

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