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Fumaric acid, 2,4,4-trimethylpentyl tridec-2-yn-1-yl ester

View entire compound with spectra: 1 NMR

Fumaric acid, 2,4,4-trimethylpentyl tridec-2-yn-1-yl ester
SpectraBase Compound ID D3LTVMWAeNL
InChI InChI=1S/C25H42O4/c1-6-7-8-9-10-11-12-13-14-15-16-19-28-23(26)17-18-24(27)29-21-22(2)20-25(3,4)5/h17-18,22H,6-14,19-21H2,1-5H3/b18-17+
InChIKey CWADOIYWYINDGL-ISLYRVAYSA-N
Mol Weight 406.6 g/mol
Molecular Formula C25H42O4
Exact Mass 406.30831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CcnrQoz9XCn
Name Fumaric acid, 2,4,4-trimethylpentyl tridec-2-yn-1-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 406.308309828 u
Formula C25H42O4
InChI InChI=1S/C25H42O4/c1-6-7-8-9-10-11-12-13-14-15-16-19-28-23(26)17-18-24(27)29-21-22(2)20-25(3,4)5/h17-18,22H,6-14,19-21H2,1-5H3/b18-17+
InChIKey CWADOIYWYINDGL-ISLYRVAYSA-N
Molecular Weight 406.607 g/mol
SMILES C(\C=C\C(OCC#CCCCCCCCCCC)=O)(OCC(CC(C)(C)C)C)=O