Diethyl squarate

C₈H₁₀O₄CAS 5231-87-8170.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₀O₄
Molar mass: 170.16 g/mol
Exact mass: 170.0579 Da
Melting point: 13–18 °C
Boiling point: 245 °C
logP: 0.08Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed18.6% of notifiers
H312 Harmful in contact with skin18.6% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction98.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled30.5% of notifiers
H335 May cause respiratory irritation98.3% of notifiers

Aggregated from 59 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

5231-87-8

SMILES

CCOc1c(OCC)c(=O)c1=O

InChIKey

DFSFLZCLKYZYRD-UHFFFAOYSA-N

InChI

InChI=1S/C8H10O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h3-4H2,1-2H3

Weigh it out

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

Names and synonyms

10 names

3-Cyclobutene-1,2-dione, 3,4-diethoxy-
Cyclobutenedione, diethoxy-
3,4-Diethoxy-3-cyclobutene-1,2-dione
Diethoxycyclobutenedione
1,2-Diethoxy-1-cyclobutene-3,4-dione
3,4-Diethoxycyclobutene-1,2-dione
Diethyl quadratate
1,2-Diethoxy-3,4-dioxocyclobut-1-ene
1,2-Diethoxycyclobutenedione
Diethoxycyclobut-3-ene-1,2-dione

Work with Diethyl squarate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dibutyl squarate2892-62-858 % similar 3,4-Dimethoxy-3-cyclobutene-1,2-dione5222-73-141 % similar 1,4-Diethoxybenzene122-95-239 % similar 1,2-Diethoxybenzene2050-46-636 % similar 3,4-Diisopropoxy-3-cyclobutene-1,2-dione61699-62-536 % similar 3,4,5-Triethoxybenzoic acid6970-19-035 % similar Ethyl phenyl ether103-73-135 % similar 1,3-Diethoxybenzene2049-73-233 % similar

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

Same formula

2,6-Dimethoxyhydroquinone15233-65-5 1,4-Diacetoxy-2-butyne1573-17-7 γ-Butyrolactone methacrylate195000-66-9 Rel-(1R,2S)-4-Cyclohexene-1,2-dicarboxylic acid2305-26-2 Ethylene glycol diacrylate26570-48-9 4-Acetoxy-2,5-dimethyl-3(2H)furanone4166-20-5 6,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dione5617-70-9 Diethyl acetylenedicarboxylate762-21-0

Elsewhere

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