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Sebacic acid, octadecyl 4-octyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, octadecyl 4-octyl ester
SpectraBase Compound ID iinHvfDliG
InChI InChI=1S/C36H70O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-22-25-28-33-39-35(37)31-26-23-20-21-24-27-32-36(38)40-34(29-6-3)30-8-5-2/h34H,4-33H2,1-3H3
InChIKey MNNIJFDDHPFXDU-UHFFFAOYSA-N
Mol Weight 567.0 g/mol
Molecular Formula C36H70O4
Exact Mass 566.527411 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 44qIsq8EYgt
Name Sebacic acid, octadecyl 4-octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 566.527410730 u
Formula C36H70O4
InChI InChI=1S/C36H70O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-22-25-28-33-39-35(37)31-26-23-20-21-24-27-32-36(38)40-34(29-6-3)30-8-5-2/h34H,4-33H2,1-3H3
InChIKey MNNIJFDDHPFXDU-UHFFFAOYSA-N
Molecular Weight 566.952 g/mol
SMILES C(CCCCCCC(OC(CCCC)CCC)=O)CC(OCCCCCCCCCCCCCCCCCC)=O