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

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1,2-Cyclohexanedicarboxylic acid, octyl 3-phenylpropyl ester
SpectraBase Compound ID DioZMaNhB5s
InChI InChI=1S/C25H38O4/c1-2-3-4-5-6-12-19-28-24(26)22-17-10-11-18-23(22)25(27)29-20-13-16-21-14-8-7-9-15-21/h7-9,14-15,22-23H,2-6,10-13,16-20H2,1H3
InChIKey HDJDOQGIINBKND-UHFFFAOYSA-N
Mol Weight 402.6 g/mol
Molecular Formula C25H38O4
Exact Mass 402.27701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7aMjeZKoC2v
Name 1,2-Cyclohexanedicarboxylic acid, octyl 3-phenylpropyl ester
Comments Computed using HOSE algorithm
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Exact Mass 402.277009700 u
Formula C25H38O4
InChI InChI=1S/C25H38O4/c1-2-3-4-5-6-12-19-28-24(26)22-17-10-11-18-23(22)25(27)29-20-13-16-21-14-8-7-9-15-21/h7-9,14-15,22-23H,2-6,10-13,16-20H2,1H3
InChIKey HDJDOQGIINBKND-UHFFFAOYSA-N
Molecular Weight 402.575 g/mol
SMILES C(COC(C1CCCCC1C(OCCCCCCCC)=O)=O)CC1=CC=CC=C1