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Phthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl isobutyl ester
SpectraBase Compound ID EG3zJp8lrAV
InChI InChI=1S/C22H28O4/c1-15(2)11-12-18(13-16(3)4)26-22(24)20-10-8-7-9-19(20)21(23)25-14-17(5)6/h7-10,16-18H,1,13-14H2,2-6H3
InChIKey AFAKVBWGAFOEQH-UHFFFAOYSA-N
Mol Weight 356.46 g/mol
Molecular Formula C22H28O4
Exact Mass 356.198759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5y4xyFA2Ott
Name Phthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl isobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 356.198759378 u
Formula C22H28O4
InChI InChI=1S/C22H28O4/c1-15(2)11-12-18(13-16(3)4)26-22(24)20-10-8-7-9-19(20)21(23)25-14-17(5)6/h7-10,16-18H,1,13-14H2,2-6H3
InChIKey AFAKVBWGAFOEQH-UHFFFAOYSA-N
Molecular Weight 356.462 g/mol
SMILES CC(COC(C1=C(C=CC=C1)C(OC(CC(C)C)C#CC(C)=C)=O)=O)C