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Isophthalic acid, 1-adamantylmethyl butyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 1-adamantylmethyl butyl ester
SpectraBase Compound ID JrUd4sMEpnL
InChI InChI=1S/C23H30O4/c1-2-3-7-26-21(24)19-5-4-6-20(11-19)22(25)27-15-23-12-16-8-17(13-23)10-18(9-16)14-23/h4-6,11,16-18H,2-3,7-10,12-15H2,1H3/t16-,17+,18-,23-
InChIKey YZWBHQYNVHQMAR-BRGRSMLUSA-N
Mol Weight 370.49 g/mol
Molecular Formula C23H30O4
Exact Mass 370.214409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5UgHiUv8zvw
Name Isophthalic acid, 1-adamantylmethyl butyl ester
Comments Computed using HOSE algorithm
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Exact Mass 370.214409442 u
Formula C23H30O4
InChI InChI=1S/C23H30O4/c1-2-3-7-26-21(24)19-5-4-6-20(11-19)22(25)27-15-23-12-16-8-17(13-23)10-18(9-16)14-23/h4-6,11,16-18H,2-3,7-10,12-15H2,1H3/t16-,17+,18-,23-
InChIKey YZWBHQYNVHQMAR-BRGRSMLUSA-N
Molecular Weight 370.489 g/mol
SMILES [C@]12(CC3(C[C@](C2)(C[C@](C1)(C3)[H])[H])COC(C1=CC(=CC=C1)C(OCCCC)=O)=O)[H]