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cis,cis,cis-6,9,12-Octadecatrienoic acid, propyl ester

View entire compound with spectra: 1 NMR

cis,cis,cis-6,9,12-Octadecatrienoic acid, propyl ester
SpectraBase Compound ID 8BcrkGmx7Ok
InChI InChI=1S/C21H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h8-9,11-12,14-15H,3-7,10,13,16-20H2,1-2H3/b9-8-,12-11-,15-14-
InChIKey COQHQCCLTJXTHK-ORZIMQNZSA-N
Mol Weight 320.5 g/mol
Molecular Formula C21H36O2
Exact Mass 320.27153 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7CneGazD5IO
Name cis,cis,cis-6,9,12-Octadecatrienoic acid, propyl ester
Comments Computed using HOSE algorithm
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Exact Mass 320.271530397 u
Formula C21H36O2
InChI InChI=1S/C21H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h8-9,11-12,14-15H,3-7,10,13,16-20H2,1-2H3/b9-8-,12-11-,15-14-
InChIKey COQHQCCLTJXTHK-ORZIMQNZSA-N
Molecular Weight 320.517 g/mol
SMILES C(CCC(OCCC)=O)C\C=C/C\C=C/C\C=C/CCCCC