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Terephthalic acid, cis-4-tert-butylcyclohexyl propyl ester

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Terephthalic acid, cis-4-tert-butylcyclohexyl propyl ester
SpectraBase Compound ID 1qaVpBLuxSN
InChI InChI=1S/C21H30O4/c1-5-14-24-19(22)15-6-8-16(9-7-15)20(23)25-18-12-10-17(11-13-18)21(2,3)4/h6-9,17-18H,5,10-14H2,1-4H3
InChIKey ZWCAANSGPLPQRB-UHFFFAOYSA-N
Mol Weight 346.47 g/mol
Molecular Formula C21H30O4
Exact Mass 346.214409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1PDzJeZLkMd
Name Terephthalic acid, cis-4-tert-butylcyclohexyl propyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 346.214409442 u
Formula C21H30O4
InChI InChI=1S/C21H30O4/c1-5-14-24-19(22)15-6-8-16(9-7-15)20(23)25-18-12-10-17(11-13-18)21(2,3)4/h6-9,17-18H,5,10-14H2,1-4H3
InChIKey ZWCAANSGPLPQRB-UHFFFAOYSA-N
Molecular Weight 346.467 g/mol
SMILES C(C1=CC=C(C=C1)C(OCCC)=O)(OC1CCC(CC1)C(C)(C)C)=O