chempirical

1,2-Cyclobutanedione

C4H4O2CAS 33689-28-084.07 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C4H4O2
Molar mass
84.07 g/mol
Exact mass
84.0211 Da
logP
-0.08Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
33689-28-0
SMILES
C1CC(=O)C1=O
InChIKey
QDMRCCGQLCIMLG-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O2/c5-3-1-2-4(3)6/h1-2H2

Weigh it out

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

Names and synonyms

3 names
  • Cyclobutane-1,2-dione
  • Cyclobutanedione
  • 1,2-Cylobutanedione

Work with 1,2-Cyclobutanedione

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

1,2-Cyclohexanedione765-87-767 % similar 3,4-Hexanedione4437-51-840 % similar 1,4-Dibromo-2,3-butanedione6305-43-740 % similar 2-Hydroxy-3-methyl-2-cyclopenten-1-one80-71-738 % similar 3-Ethyl-2-hydroxy-2-cyclopenten-1-one21835-01-835 % similar Dimethyl 2-oxoglutarate13192-04-633 % similar Disodium α-ketoglutarate305-72-633 % similar 2,3-Hexanedione3848-24-633 % similar

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

Same formula

2-Furanone497-23-4 Tetrolic acid590-93-2 Diketene674-82-8 Methyl propiolate922-67-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook