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Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ethyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ethyl ester
SpectraBase Compound ID 37jMB2FgZV
InChI InChI=1S/C20H24O4/c1-6-23-19(21)16-8-7-9-17(13-16)20(22)24-18(12-15(4)5)11-10-14(2)3/h7-9,13,15,18H,2,6,12H2,1,3-5H3
InChIKey DEPXDXHSFRILSA-UHFFFAOYSA-N
Mol Weight 328.41 g/mol
Molecular Formula C20H24O4
Exact Mass 328.167459 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HQm7yyG1OUB
Name Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 328.167459249 u
Formula C20H24O4
InChI InChI=1S/C20H24O4/c1-6-23-19(21)16-8-7-9-17(13-16)20(22)24-18(12-15(4)5)11-10-14(2)3/h7-9,13,15,18H,2,6,12H2,1,3-5H3
InChIKey DEPXDXHSFRILSA-UHFFFAOYSA-N
Molecular Weight 328.408 g/mol
SMILES C(C(OC(C1=CC(=CC=C1)C(OCC)=O)=O)C#CC(=C)C)C(C)C