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Heptafluorobutanoic acid, 2-adamantyl ester

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Heptafluorobutanoic acid, 2-adamantyl ester
SpectraBase Compound ID BZ6vkv5og66
InChI InChI=1S/C14H15F7O2/c15-12(16,13(17,18)14(19,20)21)11(22)23-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2/t6-,7+,8-,9+,10-
InChIKey MMKLOCXOERHNTG-BIPATUIKSA-N
Mol Weight 348.26 g/mol
Molecular Formula C14H15F7O2
Exact Mass 348.096027 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5XJ1fPin1HU
Name Heptafluorobutanoic acid, 2-adamantyl ester
Comments Computed using HOSE algorithm
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Exact Mass 348.096026862 u
Formula C14H15F7O2
InChI InChI=1S/C14H15F7O2/c15-12(16,13(17,18)14(19,20)21)11(22)23-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2/t6-,7+,8-,9+,10-
InChIKey MMKLOCXOERHNTG-BIPATUIKSA-N
Molecular Weight 348.261 g/mol
SMILES [C@]12(C[C@@]3(C[C@](C2OC(=O)C(C(C(F)(F)F)(F)F)(F)F)(C[C@](C1)(C3)[H])[H])[H])[H]