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Butylphosphonic acid, 2-(1-adamantyl)ethyl undecyl ester

View entire compound with spectra: 1 NMR

Butylphosphonic acid, 2-(1-adamantyl)ethyl undecyl ester
SpectraBase Compound ID E8DVw5j6WDo
InChI InChI=1S/C27H51O3P/c1-3-5-7-8-9-10-11-12-13-15-29-31(28,17-6-4-2)30-16-14-27-21-24-18-25(22-27)20-26(19-24)23-27/h24-26H,3-23H2,1-2H3/t24-,25+,26-,27+,31?
InChIKey SEMFBEISLPEXKY-MQAXVLSTSA-N
Mol Weight 454.7 g/mol
Molecular Formula C27H51O3P
Exact Mass 454.357582 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KN14MA4jkUe
Name Butylphosphonic acid, 2-(1-adamantyl)ethyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 454.357582497 u
Formula C27H51O3P
InChI InChI=1S/C27H51O3P/c1-3-5-7-8-9-10-11-12-13-15-29-31(28,17-6-4-2)30-16-14-27-21-24-18-25(22-27)20-26(19-24)23-27/h24-26H,3-23H2,1-2H3/t24-,25+,26-,27+,31?
InChIKey SEMFBEISLPEXKY-MQAXVLSTSA-N
Molecular Weight 454.676 g/mol
SMILES CCCCCCCCCCCOP(CCCC)(=O)OCCC12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H]