chempirical

1-Ethyl heptanedioate

C9H16O4CAS 33018-91-6188.22 g/mol

Open in Covalent MOL file
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Carboxylic acidEster

Properties

Molecular formula
C9H16O4
Molar mass
188.22 g/mol
Exact mass
188.1049 Da
Density
0.9929 g/mL (at 20 °C)
Melting point
10 °C
Boiling point
182 °C (at 18 Torr)
logP
1.58Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
7

Identifiers

CAS number
33018-91-6
SMILES
CCOC(=O)CCCCCC(=O)O
InChIKey
NQYXFXWKKYGBNL-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

8 names
  • Heptanedioic acid, 1-ethyl ester
  • Pimelic acid, monoethyl ester
  • Heptanedioic acid, monoethyl ester
  • Pimelic acid, ethyl ester
  • Monoethyl heptanedioate
  • Monoethyl pimelate
  • Ethyl hydrogen pimelate
  • 7-Ethoxy-7-oxoheptanoic acid

Work with 1-Ethyl heptanedioate

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-Ethyl hexanedioate626-86-896 % similar Monoethyl glutarate1070-62-893 % similar Monoethyl succinate1070-34-476 % similar Diethyl sebacate110-40-774 % similar Diethyl pimelate2050-20-674 % similar Diethyl suberate2050-23-974 % similar Diethyl azelate624-17-974 % similar Diethyl glutarate818-38-267 % similar

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

Same formula

Azelaic acid123-99-9 Diisopropyl malonate13195-64-7 1,3-Diethyl 2-ethylpropanedioate133-13-1 Dipropylmalonic acid1636-27-7 Dimethyl pimelate1732-08-7 Dimethyl diethylmalonate27132-23-6 Ethyl 3,3-diethoxy-2-propenoate32002-24-7 1-(1,1-Dimethylethyl) 3-ethyl propanedioate32864-38-3

Elsewhere

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