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1-Adamantanol 4-tert-butylbenzoate

View entire compound with spectra: 1 NMR, and 1 FTIR

1-Adamantanol 4-tert-butylbenzoate
SpectraBase Compound ID H6yfGlOPiH2
InChI InChI=1S/C21H28O2/c1-20(2,3)18-6-4-17(5-7-18)19(22)23-21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,8-13H2,1-3H3/t14-,15+,16-,21-
InChIKey YXARTORFEBXMEN-OFIQSVQDSA-N
Mol Weight 312.45 g/mol
Molecular Formula C21H28O2
Exact Mass 312.20893 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5dfALhaqWhE
Name 1-Adamantanol 4-tert-butylbenzoate
Comments Computed using HOSE algorithm
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Exact Mass 312.208930140 u
Formula C21H28O2
InChI InChI=1S/C21H28O2/c1-20(2,3)18-6-4-17(5-7-18)19(22)23-21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,8-13H2,1-3H3/t14-,15+,16-,21-
InChIKey YXARTORFEBXMEN-OFIQSVQDSA-N
Molecular Weight 312.453 g/mol
SMILES [C@]12(C[C@@]3(C[C@](C2)(CC(C1)(C3)OC(=O)C1=CC=C(C=C1)C(C)(C)C)[H])[H])[H]