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1,2-Cyclohexanedicarboxylic acid, nonyl 3-phenylpropyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

1,2-Cyclohexanedicarboxylic acid, nonyl 3-phenylpropyl ester
SpectraBase Compound ID 1s4JoeXA2Ey
InChI InChI=1S/C26H40O4/c1-2-3-4-5-6-7-13-20-29-25(27)23-18-11-12-19-24(23)26(28)30-21-14-17-22-15-9-8-10-16-22/h8-10,15-16,23-24H,2-7,11-14,17-21H2,1H3
InChIKey KXABSGMJLXHOGX-UHFFFAOYSA-N
Mol Weight 416.6 g/mol
Molecular Formula C26H40O4
Exact Mass 416.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5OEOLoexOcx
Name 1,2-Cyclohexanedicarboxylic acid, nonyl 3-phenylpropyl ester
Comments Computed using HOSE algorithm
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Exact Mass 416.292659764 u
Formula C26H40O4
InChI InChI=1S/C26H40O4/c1-2-3-4-5-6-7-13-20-29-25(27)23-18-11-12-19-24(23)26(28)30-21-14-17-22-15-9-8-10-16-22/h8-10,15-16,23-24H,2-7,11-14,17-21H2,1H3
InChIKey KXABSGMJLXHOGX-UHFFFAOYSA-N
Molecular Weight 416.602 g/mol
SMILES C(CCOC(C1CCCCC1C(OCCCCCCCCC)=O)=O)C1=CC=CC=C1