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Phytyl heptadecanoate

View entire compound with spectra: 1 NMR

Phytyl heptadecanoate
SpectraBase Compound ID LJhsGfpmQNy
InChI InChI=1S/C37H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37(38)39-32-31-36(6)29-23-28-35(5)27-22-26-34(4)25-21-24-33(2)3/h31,33-35H,7-30,32H2,1-6H3/b36-31+
InChIKey RPTBIXHQYXEEDC-XKMRCYARSA-N
Mol Weight 549.0 g/mol
Molecular Formula C37H72O2
Exact Mass 548.553232 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JxXQQ9hELSo
Name Phytyl heptadecanoate
Comments Computed using HOSE algorithm
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Exact Mass 548.553231556 u
Formula C37H72O2
InChI InChI=1S/C37H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37(38)39-32-31-36(6)29-23-28-35(5)27-22-26-34(4)25-21-24-33(2)3/h31,33-35H,7-30,32H2,1-6H3/b36-31+
InChIKey RPTBIXHQYXEEDC-XKMRCYARSA-N
Molecular Weight 548.981 g/mol
SMILES C\C(CCCC(C)CCCC(C)CCCC(C)C)=C/COC(=O)CCCCCCCCCCCCCCCC