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Glutaric acid, tridec-2-yn-1-yl geranyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Glutaric acid, tridec-2-yn-1-yl geranyl ester
SpectraBase Compound ID LfYvL88pTFH
InChI InChI=1S/C28H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-23-31-27(29)20-17-21-28(30)32-24-22-26(4)19-16-18-25(2)3/h18,22H,5-13,16-17,19-21,23-24H2,1-4H3/b26-22+
InChIKey DSOMJUDCKJWNON-XTCLZLMSSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JwDdzz62Y1B
Name Glutaric acid, tridec-2-yn-1-yl geranyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-23-31-27(29)20-17-21-28(30)32-24-22-26(4)19-16-18-25(2)3/h18,22H,5-13,16-17,19-21,23-24H2,1-4H3/b26-22+
InChIKey DSOMJUDCKJWNON-XTCLZLMSSA-N
Molecular Weight 446.672 g/mol
SMILES C(CCC(OCC#CCCCCCCCCCC)=O)C(OC\C=C\(CCC=C(C)C)C)=O