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4-Ethylbenzoic acid, 2-(1-adamantyl)ethyl ester

View entire compound with spectra: 1 NMR

4-Ethylbenzoic acid, 2-(1-adamantyl)ethyl ester
SpectraBase Compound ID 4Z1obx2gOY1
InChI InChI=1S/C21H28O2/c1-2-15-3-5-19(6-4-15)20(22)23-8-7-21-12-16-9-17(13-21)11-18(10-16)14-21/h3-6,16-18H,2,7-14H2,1H3/t16-,17+,18-,21+
InChIKey HJSWANZVUIKIDV-KPXNQEIRSA-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 8N8JIf4pxwu
Name 4-Ethylbenzoic acid, 2-(1-adamantyl)ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 312.208930140 u
Formula C21H28O2
InChI InChI=1S/C21H28O2/c1-2-15-3-5-19(6-4-15)20(22)23-8-7-21-12-16-9-17(13-21)11-18(10-16)14-21/h3-6,16-18H,2,7-14H2,1H3/t16-,17+,18-,21+
InChIKey HJSWANZVUIKIDV-KPXNQEIRSA-N
Molecular Weight 312.453 g/mol
SMILES C(OCCC12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])(=O)C1=CC=C(CC)C=C1