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Sebacic acid, geranyl heptyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, geranyl heptyl ester
SpectraBase Compound ID DaFUggsgmjp
InChI InChI=1S/C27H48O4/c1-5-6-7-12-15-22-30-26(28)19-13-10-8-9-11-14-20-27(29)31-23-21-25(4)18-16-17-24(2)3/h17,21H,5-16,18-20,22-23H2,1-4H3/b25-21+
InChIKey FFZSNJLZBLBMPJ-NJNXFGOHSA-N
Mol Weight 436.7 g/mol
Molecular Formula C27H48O4
Exact Mass 436.35526 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A7B8HquN6hR
Name Sebacic acid, geranyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 436.355260022 u
Formula C27H48O4
InChI InChI=1S/C27H48O4/c1-5-6-7-12-15-22-30-26(28)19-13-10-8-9-11-14-20-27(29)31-23-21-25(4)18-16-17-24(2)3/h17,21H,5-16,18-20,22-23H2,1-4H3/b25-21+
InChIKey FFZSNJLZBLBMPJ-NJNXFGOHSA-N
Molecular Weight 436.677 g/mol
SMILES C(=CCC\C(=C\COC(CCCCCCCCC(OCCCCCCC)=O)=O)C)(C)C