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

C14H26O4CAS 76-72-2258.36 g/mol

Open in Covalent MOL file
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Ester

Properties

Molecular formula
C14H26O4
Molar mass
258.36 g/mol
Exact mass
258.1831 Da
Density
0.986 g/mL (at 20 °C)
Boiling point
120–122 °C (at 8 Torr)
logP
2.95Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
8

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
76-72-2
SMILES
CCCC(C)C(CC)(C(=O)OCC)C(=O)OCC
InChIKey
ZQGOJSLHZOKIBV-UHFFFAOYSA-N
InChI
InChI=1S/C14H26O4/c1-6-10-11(5)14(7-2,12(15)17-8-3)13(16)18-9-4/h11H,6-10H2,1-5H3

Weigh it out

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

Names and synonyms

6 names
  • Propanedioic acid, 2-ethyl-2-(1-methylbutyl)-, 1,3-diethyl ester
  • Malonic acid, ethyl(1-methylbutyl)-, diethyl ester
  • Propanedioic acid, ethyl(1-methylbutyl)-, diethyl ester
  • Malonic acid, ethyl(α-methylbutyl)-, diethyl ester
  • NSC 10824
  • Diethyl ethyl(1-methylbutyl)malonate

Work with 1,3-Diethyl 2-ethyl-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

(±)-Pentobarbital76-74-449 % similar Diethylmalonic acid diethyl ester77-25-849 % similar 1,3-Diethyl 2-ethyl-2-methylpropanedioate2049-70-946 % similar 1,3-Diethyl 2,2-dipropylpropanedioate6065-63-046 % similar (±)-Thiopental76-75-545 % similar Manzanate39255-32-844 % similar Diethyl dibutylmalonate596-75-844 % similar Propylmalonic acid diethyl ester2163-48-642 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dibutyl adipate105-99-7 Diethyl sebacate110-40-7 Diisobutyl adipate141-04-8 1,12-Dimethyl dodecanedioate1731-79-9 Diethyl ethylisoamylmalonate77-24-7 Tetradecanedioic acid821-38-5

Elsewhere

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