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Sebacic acid, 3-heptyl octadecyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 3-heptyl octadecyl ester
SpectraBase Compound ID CsJNPnqgON9
InChI InChI=1S/C35H68O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-22-25-28-32-38-34(36)30-26-23-20-21-24-27-31-35(37)39-33(6-3)29-8-5-2/h33H,4-32H2,1-3H3
InChIKey ULCKKQJDBYUODX-UHFFFAOYSA-N
Mol Weight 552.9 g/mol
Molecular Formula C35H68O4
Exact Mass 552.511761 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I09suR6zqkG
Name Sebacic acid, 3-heptyl octadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 552.511760666 u
Formula C35H68O4
InChI InChI=1S/C35H68O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-22-25-28-32-38-34(36)30-26-23-20-21-24-27-31-35(37)39-33(6-3)29-8-5-2/h33H,4-32H2,1-3H3
InChIKey ULCKKQJDBYUODX-UHFFFAOYSA-N
Molecular Weight 552.925 g/mol
SMILES C(CCCCCCCCC(OCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC)CC)=O