chempirical

Fructone

C8H14O4CAS 6413-10-1174.20 g/mol

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AcetalEsterEther

Properties

Molecular formula
C8H14O4
Molar mass
174.20 g/mol
Exact mass
174.0892 Da
Density
1.0409 g/mL (at 20 °C)
Boiling point
107 °C (at 11 Torr)
logP
0.70Crippen estimate
Polar surface area
44.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
6413-10-1
SMILES
CCOC(=O)CC1(C)OCCO1
InChIKey
XWEOGMYZFCHQNT-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-3-10-7(9)6-8(2)11-4-5-12-8/h3-6H2,1-2H3

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Names and synonyms

13 names · show all
  • 1,3-Dioxolane-2-acetic acid, 2-methyl-, ethyl ester
  • Ethyl acetoacetate 3-ethylene acetal
  • Ethyl acetoacetate ethylene ketal
  • Ethyl 3-oxobutyrate ethylene ketal
  • Ethyl acetoacetate ethylene glycol ketal
  • Ethyl 2-methyl-1,3-dioxolane-2-acetate
  • NSC 6537
  • (2-Methyl-1,3-dioxolan-2-yl)acetic acid ethyl ester
  • 2-Methyl-2-[(ethoxycarbonyl)methyl]-1,3-dioxolane
  • Applinal
  • Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate
  • Ethyl (2-methyl-1,3-dioxolan-2-yl)acetate
  • Jasmaprunate

Work with Fructone

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 2,4-dimethyl-1,3-dioxolane-2-acetate6290-17-159 % similar Ethyl fluoroacetate459-72-348 % similar Diethyl malonate105-53-348 % similar Triethyl citrate77-93-047 % similar Ethyl pivaloylacetate17094-34-747 % similar Ethyl propionate105-37-347 % similar Diethyl glutarate818-38-247 % similar 1-(1,1-Dimethylethyl) 3-ethyl propanedioate32864-38-346 % similar

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

Same formula

2,3-Diacetoxybutane1114-92-7 1,3-Butylene glycol diacetate1117-31-3 (E)-Ethyl 4,4-dimethoxybut-2-enoate114736-25-3 Diethyl succinate123-25-1 Mono-tert-butyl succinate15026-17-2 1,4-Bis(2-hydroxyethoxy)-2-butyne1606-85-5 Glycol diglycidyl ether2224-15-9 1-(1,1-Dimethylethyl) 3-methyl propanedioate42726-73-8

Elsewhere

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