Bis(1H,1H-perfluorooctyl)fumarate

C₂₀H₆F₃₀O₄CAS 24120-18-1880.22 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester

Properties

Molecular formula: C₂₀H₆F₃₀O₄
Molar mass: 880.22 g/mol
Exact mass: 879.9787 Da
logP: 9.38Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 16
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

24120-18-1

SMILES

C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(=O)/C=C/C(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChIKey

PCINQRFLHHIVBS-OWOJBTEDSA-N

InChI

InChI=1S/C20H6F30O4/c21-7(22,9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-53-5(51)1-2-6(52)54-4-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h1-2H,3-4H2/b2-1+

Weigh it out

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

Work with Bis(1H,1H-perfluorooctyl)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

Similar compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl acrylate307-98-274 % similar 2,2,3,3,4,4,4-Heptafluorobutyl 2-propenoate424-64-663 % similar 1H,1H,6H,6H-Perfluorohexane-1,6-diol diacrylate2264-01-959 % similar Bis(2,2,2-trifluoroethyl) maleate352-28-353 % similar Perfluorohexylethyl acrylate17527-29-653 % similar 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl acrylate17741-60-553 % similar 2-(Perfluorooctyl)ethyl acrylate27905-45-953 % similar 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-methyl-2-propenoate3934-23-453 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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