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1,2-Cyclohexanedicarboxylic acid, cyclohex-3-enylmethyl isohexyl ester

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, cyclohex-3-enylmethyl isohexyl ester
SpectraBase Compound ID 50N61VZUuF8
InChI InChI=1S/C21H34O4/c1-16(2)9-8-14-24-20(22)18-12-6-7-13-19(18)21(23)25-15-17-10-4-3-5-11-17/h3-4,16-19H,5-15H2,1-2H3
InChIKey NUVAWUAGVVGSBE-UHFFFAOYSA-N
Mol Weight 350.5 g/mol
Molecular Formula C21H34O4
Exact Mass 350.24571 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DrgCYxTEnbW
Name 1,2-Cyclohexanedicarboxylic acid, cyclohex-3-enylmethyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 350.245709571 u
Formula C21H34O4
InChI InChI=1S/C21H34O4/c1-16(2)9-8-14-24-20(22)18-12-6-7-13-19(18)21(23)25-15-17-10-4-3-5-11-17/h3-4,16-19H,5-15H2,1-2H3
InChIKey NUVAWUAGVVGSBE-UHFFFAOYSA-N
Molecular Weight 350.499 g/mol
SMILES CC(C)CCCOC(C1C(C(=O)OCC2CC=CCC2)CCCC1)=O