3,4-Dimethoxy-3-cyclobutene-1,2-dione

C₆H₆O₄CAS 5222-73-1142.11 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₆O₄
Molar mass: 142.11 g/mol
Exact mass: 142.0266 Da
logP: -0.70Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritation17% of notifiers
H317 May cause an allergic skin reaction97.9% of notifiers
H319 Causes serious eye irritation17% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.9% of notifiers
H335 May cause respiratory irritation12.8% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

5222-73-1

SMILES

COC1=C(C(=O)C1=O)OC

InChIKey

SZBNZTGCAMLMJY-UHFFFAOYSA-N

InChI

InChI=1S/C6H6O4/c1-9-5-3(7)4(8)6(5)10-2/h1-2H3

Weigh it out

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

Names and synonyms

2 names

Dimethyl squarate
3-Cyclobutene-1,2-dione, 3,4-dimethoxy-

Reactions

DIMETHYL SQUARATE AND ITS CONVERSION TO 3-ETHENYL-4-METHOXYCYCLOBUTENE-1,2-DIONE AND 2-BUTYL-6-ETHENYL-5-METHOXY-1,4-BENZOQUINONE (3-Cyclobutene-1,2-dione, 3-ethenyl-4-methoxy- and 2,5-cyclohexadiene-1,4-dione, 5-butyl-3-ethenyl-2-methoxy- from 3-cyclobutene-1,2-dione, 3,4-dimethoxy-)product

Work with 3,4-Dimethoxy-3-cyclobutene-1,2-dione

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 squarate5231-87-841 % similar 3,4-Diisopropoxy-3-cyclobutene-1,2-dione61699-62-541 % similar Pentafluoroanisole389-40-238 % similar 4,4'-Dimethoxyoctafluorobiphenyl2200-71-735 % similar 1,2,3-Trimethoxybenzene634-36-635 % similar Dibutyl squarate2892-62-835 % similar 2,6-Dimethylanisole1004-66-633 % similar 2,6-Dichloroanisole1984-65-233 % similar

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

Same formula

Cis,cis-Muconic acid1119-72-8 Muconic acid3588-17-8 Kojic acid501-30-4 5-(Hydroxymethyl)-2-furancarboxylic acid6338-41-6 Dimethyl acetylenedicarboxylate762-42-5

Elsewhere

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