chempirical

Tetronic acid

C4H4O3CAS 4971-56-6100.07 g/mol

Open in Covalent MOL file
OOO
EsterKetoneLactone

Properties

Molecular formula
C4H4O3
Molar mass
100.07 g/mol
Exact mass
100.0160 Da
Melting point
139–140 °C
logP
-0.50Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 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
4971-56-6
SMILES
O=C1COC(=O)C1
InChIKey
JCGNDDUYTRNOFT-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2

Weigh it out

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

Names and synonyms

7 names
  • 2,4(3H,5H)-Furandione
  • Acetoacetic acid, 4-hydroxy-, γ-lactone
  • Butanoic acid, 4-hydroxy-3-oxo-, γ-lactone
  • Tetrahydrofuran-3,5-dione
  • Tetrahydrofuran-2,4-dione
  • Oxolane-2,4-dione
  • Dihydro-2,4-furandione

Work with Tetronic acid

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

Diethyl 1,3-acetonedicarboxylate105-50-054 % similar Ethyl 4-methoxy-3-oxobutanoate66762-68-354 % similar Glycolide502-97-653 % similar Methyl 4-methoxyacetoacetate41051-15-448 % similar Ethyl 3-oxopentanoate4949-44-448 % similar Pyran-3,5-dione61363-56-248 % similar 1,5-Dimethyl 3-oxopentanedioate1830-54-246 % similar Ethyl 4-bromoacetoacetate13176-46-045 % similar

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

Same formula

Succinic anhydride108-30-5 4-Hydroxy-2(5H)-furanone541-57-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia