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Phthalic acid, 2-adamantyl butyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 2-adamantyl butyl ester
SpectraBase Compound ID HgB6ht7AjI8
InChI InChI=1S/C22H28O4/c1-2-3-8-25-21(23)18-6-4-5-7-19(18)22(24)26-20-16-10-14-9-15(12-16)13-17(20)11-14/h4-7,14-17,20H,2-3,8-13H2,1H3/t14-,15+,16-,17+,20-
InChIKey KETBDRPMNDRZBQ-GWMUJUKVSA-N
Mol Weight 356.46 g/mol
Molecular Formula C22H28O4
Exact Mass 356.198759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7IXwRuyLWnu
Name Phthalic acid, 2-adamantyl butyl ester
Comments Computed using HOSE algorithm
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Exact Mass 356.198759378 u
Formula C22H28O4
InChI InChI=1S/C22H28O4/c1-2-3-8-25-21(23)18-6-4-5-7-19(18)22(24)26-20-16-10-14-9-15(12-16)13-17(20)11-14/h4-7,14-17,20H,2-3,8-13H2,1H3/t14-,15+,16-,17+,20-
InChIKey KETBDRPMNDRZBQ-GWMUJUKVSA-N
Molecular Weight 356.462 g/mol
SMILES CCCCOC(C1=CC=CC=C1C(OC1[C@]2(C[C@@]3(C[C@](C2)(C[C@]1(C3)[H])[H])[H])[H])=O)=O