1,2-Cyclobutanedione

C₄H₄O₂CAS 33689-28-084.07 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₄O₂
Molar mass: 84.07 g/mol
Exact mass: 84.0211 Da
logP: -0.08Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P501

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

Reactions

1,2-Cyclobutanedioneproduct

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 1,4-Cyclohexanedione637-88-738 % similar α-Ketoglutaric acid328-50-738 % similar 2-Hydroxy-3-methyl-2-cyclopenten-1-one80-71-738 % similar 3-Ethyl-2-hydroxy-2-cyclopenten-1-one21835-01-835 % similar Cyclobutanone1191-95-333 % 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

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