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Isophthalic acid, 2-formylphenyl isobutyl ester
SpectraBase Compound ID DbN5AAxrYLU
InChI InChI=1S/C19H18O5/c1-13(2)12-23-18(21)14-7-5-8-15(10-14)19(22)24-17-9-4-3-6-16(17)11-20/h3-11,13H,12H2,1-2H3
InChIKey ZUWDWQBENZNVTO-UHFFFAOYSA-N
Mol Weight 326.35 g/mol
Molecular Formula C19H18O5
Exact Mass 326.115424 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7aOCCHz1EhL
Name Isophthalic acid, 2-formylphenyl isobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 326.115423675 u
Formula C19H18O5
InChI InChI=1S/C19H18O5/c1-13(2)12-23-18(21)14-7-5-8-15(10-14)19(22)24-17-9-4-3-6-16(17)11-20/h3-11,13H,12H2,1-2H3
InChIKey ZUWDWQBENZNVTO-UHFFFAOYSA-N
Molecular Weight 326.348 g/mol
SMILES C1=C(C(=CC=C1)C=O)OC(C1=CC(=CC=C1)C(OCC(C)C)=O)=O