chempirical

Methyl perfluorohexadecanoate

C17H3F31O2CAS 165457-57-8828.16 g/mol

Open in Covalent MOL file
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Alkyl halideEster

Properties

Molecular formula
C17H3F31O2
Molar mass
828.16 g/mol
Exact mass
827.9638 Da
logP
9.62Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
14

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
165457-57-8
SMILES
COC(=O)C(C(C(C(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)(F)F)(F)F)(F)F)(F)F
InChIKey
HFKIAPZSCAKSNP-UHFFFAOYSA-N
InChI
InChI=1S/C17H3F31O2/c1-50-2(49)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)48/h1H3

Weigh it out

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

Work with Methyl perfluorohexadecanoate

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 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 perfluorododecanoate56554-52-0100 % 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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