chempirical

Diethyl (1-methylpropyl)malonate

C11H20O4CAS 83-27-2216.28 g/mol

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Ester

Properties

Molecular formula
C11H20O4
Molar mass
216.28 g/mol
Exact mass
216.1362 Da
Boiling point
107–108 °C (at 10 Torr)
logP
1.77Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
83-27-2
SMILES
CCOC(=O)C(C(=O)OCC)C(C)CC
InChIKey
MIIZSUOEOUHAIZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3/h8-9H,5-7H2,1-4H3

Weigh it out

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

Names and synonyms

12 names
  • 1,3-Diethyl 2-(1-methylpropyl)propanedioate
  • Propanedioic acid, 2-(1-methylpropyl)-, 1,3-diethyl ester
  • Malonic acid, sec-butyl-, diethyl ester
  • Propanedioic acid, (1-methylpropyl)-, diethyl ester
  • sec-Butylmalonic acid, diethyl ester
  • Diethyl sec-butylmalonate
  • (1-Methylpropyl)propanedioic acid diethyl ester
  • NSC 127865
  • NSC 30679
  • NSC 41157
  • Diethyl 2-sec-butylmalonate
  • 1,3-Diethyl 2-(butan-2-yl)propanedioate

Work with Diethyl (1-methylpropyl)malonate

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

1,3-Diethyl 2-(1-methylbutyl)propanedioate117-47-568 % similar 1,3-Diethyl 2-(1-methylethyl)propanedioate759-36-462 % similar Ethyl isobutyrate97-62-161 % similar Ethyl 2-amino-3-methylvalerate hydrochloride56782-52-660 % similar Ethyl 2-methylbutanoate7452-79-160 % similar 1,3-Diethyl 2-ethylpropanedioate133-13-159 % similar Diethyl methylmalonate609-08-555 % similar 1,1,1-Triethyl methanetricarboxylate6279-86-354 % similar

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

Same formula

Diethyl isobutylmalonate10203-58-4 1,3-Diethyl 2-butylpropanedioate133-08-4 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

Elsewhere

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