Methyl perfluorododecanoate

C₁₃H₃F₂₃O₂CAS 56554-52-0628.13 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₃H₃F₂₃O₂
Molar mass: 628.13 g/mol
Exact mass: 627.9766 Da
logP: 7.07Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 10

Hazards

Danger

H302+H332 Harmful if swallowed or if inhaled50% of notifiers
H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H351 Suspected of causing cancer50% of notifiers
H360D May damage the unborn child50% of notifiers
H362 May cause harm to breast-fed children50% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure50% of notifiers

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

Precautionary statements

P203, P260, P261, P263, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

56554-52-0

SMILES

COC(=O)C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChIKey

ABNZIVVYHQYSLI-UHFFFAOYSA-N

InChI

InChI=1S/C13H3F23O2/c1-38-2(37)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)36/h1H3

Weigh it out

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

Work with Methyl perfluorododecanoate

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

Methyl perfluoroheptanoate14312-89-1100 % similar Methyl perfluorohexadecanoate165457-57-8100 % similar Methyl perfluorotetradecanoate203302-99-2100 % similar Methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoate307-79-9100 % similar Methyl perfluorooctanoate376-27-2100 % similar Methyl perfluorononanoate51502-45-5100 % similar Methyl 2,2,3,3,4,4,4-heptafluorobutanoate356-24-185 % similar Dimethyl dodecafluorosuberate2062-20-685 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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