chempirical

Diethyl α-acetylglutarate

C11H18O5CAS 1501-06-0230.26 g/mol

Open in Covalent MOL file
OOOOO
EsterKetone

Properties

Molecular formula
C11H18O5
Molar mass
230.26 g/mol
Exact mass
230.1154 Da
Density
1.0695 g/mL (at 19 °C)
Boiling point
140–142 °C (at 7 Torr)
logP
1.10Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
7

Identifiers

CAS number
1501-06-0
SMILES
CCOC(=O)CCC(C(C)=O)C(=O)OCC
InChIKey
NNOGMCQLKMLNPL-UHFFFAOYSA-N
InChI
InChI=1S/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3

Weigh it out

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

Names and synonyms

8 names
  • Pentanedioic acid, 2-acetyl-, 1,5-diethyl ester
  • Glutaric acid, 2-acetyl-, diethyl ester
  • Pentanedioic acid, 2-acetyl-, diethyl ester
  • Diethyl 2-acetylglutarate
  • NSC 42535
  • Diethyl 2-acetylpentanedioate
  • 1,5-Diethyl 2-acetylpentanedioate
  • 2-Acetyl-pentanedioic acid diethyl ester

Work with Diethyl α-acetylglutarate

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

Ethyl 4-acetyl-5-oxohexanoate2832-10-281 % similar Diethyl 2-acetylsuccinate1115-30-671 % similar 2-Acetylhexanoic acid ethyl ester1540-29-065 % similar Ethyl 2-ethylacetoacetate607-97-663 % similar Ethyl 2-acetyloctanoate29214-60-662 % similar Triethyl 1,1,2-ethanetricarboxylate7459-46-357 % similar 2-Acetylbutyrolactone517-23-754 % similar Ethyl diacetylacetate603-69-054 % similar

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

Same formula

1,4-Diethyl 2-(2-oxopropyl)butanedioate1187-74-2 Diethyl γ-ketopimelate6317-49-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook