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1,2-Cyclohexanedicarboxylic acid, dodecyl 3-pentyl ester

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1,2-Cyclohexanedicarboxylic acid, dodecyl 3-pentyl ester
SpectraBase Compound ID 9QEgcRzFDWH
InChI InChI=1S/C25H46O4/c1-4-7-8-9-10-11-12-13-14-17-20-28-24(26)22-18-15-16-19-23(22)25(27)29-21(5-2)6-3/h21-23H,4-20H2,1-3H3
InChIKey SRBLDMUDXFCXIU-UHFFFAOYSA-N
Mol Weight 410.6 g/mol
Molecular Formula C25H46O4
Exact Mass 410.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID G05e5vZu1vM
Name 1,2-Cyclohexanedicarboxylic acid, dodecyl 3-pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 410.339609957 u
Formula C25H46O4
InChI InChI=1S/C25H46O4/c1-4-7-8-9-10-11-12-13-14-17-20-28-24(26)22-18-15-16-19-23(22)25(27)29-21(5-2)6-3/h21-23H,4-20H2,1-3H3
InChIKey SRBLDMUDXFCXIU-UHFFFAOYSA-N
Molecular Weight 410.639 g/mol
SMILES C(CCCCCCCCCOC(C1C(C(=O)OC(CC)CC)CCCC1)=O)CC