Dibutyl fumarate

C₁₂H₂₀O₄CAS 105-75-9228.29 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₂₀O₄
Molar mass: 228.29 g/mol
Exact mass: 228.1362 Da
Density: 1.072 g/mL (at 20 °C)
Boiling point: 150–151 °C (at 4 Torr)
logP: 2.23Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 8
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H317 May cause an allergic skin reaction96.5% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure73.7% of notifiers
H400 Very toxic to aquatic life93.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects96.5% of notifiers

Aggregated from 315 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P272, P273, P280, P302+P352, P319, P321, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

105-75-9

SMILES

CCCCOC(=O)/C=C/C(=O)OCCCC

InChIKey

JBSLOWBPDRZSMB-BQYQJAHWSA-N

InChI

InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+

Weigh it out

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

Names and synonyms

9 names

2-Butenedioic acid (2E)-, 1,4-dibutyl ester
Fumaric acid, dibutyl ester
2-Butenedioic acid (E)-, dibutyl ester
2-Butenedioic acid (2E)-, dibutyl ester
RC Comonomer DBF
Staflex DBF
Butyl fumarate
Fumaric acid di-n-butyl ester
NSC 140

Work with Dibutyl fumarate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Dibutyl maleate105-76-0Stereo not defined

Similar compounds

Dihexyl maleate16064-83-884 % similar Di-n-octyl maleate2915-53-984 % similar Monobutyl maleate925-21-376 % similar 1,4-Dipropyl (2Z)-2-butenedioate2432-63-575 % similar Butyl (2E,4E)-2,4-hexadienoate7367-78-472 % similar Butyl oxoacetate6295-06-370 % similar Butyl acrylate141-32-268 % similar Butyl cinnamate538-65-862 % similar

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

Same formula

1,2-Diethyl 1,2-cyclohexanedicarboxylate10138-59-7 trans-4-tert-Butoxycarbonyl-cyclohexane carboxylic acid1021273-74-4 1,1′-(2-Butene-1,4-diyl) dibutanoate1572-84-5 Monooctyl maleate2370-71-0 Traumatic acid6402-36-4 2-Ethylhexyl maleate7423-42-9

Elsewhere

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