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Sebacic acid, geranyl octyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, geranyl octyl ester
SpectraBase Compound ID JSZ18z39PfH
InChI InChI=1S/C28H50O4/c1-5-6-7-8-13-16-23-31-27(29)20-14-11-9-10-12-15-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h18,22H,5-17,19-21,23-24H2,1-4H3/b26-22+
InChIKey JSJWROOUELPWER-XTCLZLMSSA-N
Mol Weight 450.7 g/mol
Molecular Formula C28H50O4
Exact Mass 450.37091 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KrKqMC07zTs
Name Sebacic acid, geranyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 450.370910086 u
Formula C28H50O4
InChI InChI=1S/C28H50O4/c1-5-6-7-8-13-16-23-31-27(29)20-14-11-9-10-12-15-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h18,22H,5-17,19-21,23-24H2,1-4H3/b26-22+
InChIKey JSJWROOUELPWER-XTCLZLMSSA-N
Molecular Weight 450.704 g/mol
SMILES C(=CCC\C(=C\COC(CCCCCCCCC(OCCCCCCCC)=O)=O)C)(C)C