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Terephthalic acid, 2-adamantyl propyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, 2-adamantyl propyl ester
SpectraBase Compound ID 6AP4JAKgyvb
InChI InChI=1S/C21H26O4/c1-2-7-24-20(22)15-3-5-16(6-4-15)21(23)25-19-17-9-13-8-14(11-17)12-18(19)10-13/h3-6,13-14,17-19H,2,7-12H2,1H3/t13-,14+,17-,18+,19?
InChIKey MBAWWWVOMSVIAI-WADNOCCSSA-N
Mol Weight 342.44 g/mol
Molecular Formula C21H26O4
Exact Mass 342.183109 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BfPkaZ5FuKK
Name Terephthalic acid, 2-adamantyl propyl ester
Comments Computed using HOSE algorithm
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Exact Mass 342.183109313 u
Formula C21H26O4
InChI InChI=1S/C21H26O4/c1-2-7-24-20(22)15-3-5-16(6-4-15)21(23)25-19-17-9-13-8-14(11-17)12-18(19)10-13/h3-6,13-14,17-19H,2,7-12H2,1H3/t13-,14+,17-,18+,19?
InChIKey MBAWWWVOMSVIAI-WADNOCCSSA-N
Molecular Weight 342.435 g/mol
SMILES C1(=CC=C(C=C1)C(OC1[C@]2(C[C@@]3(C[C@](C2)(C[C@]1(C3)[H])[H])[H])[H])=O)C(OCCC)=O