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Phthalic acid, neopentyl non-5-yn-3-yl ester

View entire compound with spectra: 1 NMR

Phthalic acid, neopentyl non-5-yn-3-yl ester
SpectraBase Compound ID H3fT97KNtMg
InChI InChI=1S/C22H30O4/c1-6-8-9-10-13-17(7-2)26-21(24)19-15-12-11-14-18(19)20(23)25-16-22(3,4)5/h11-12,14-15,17H,6-8,13,16H2,1-5H3
InChIKey ZBWLVAIVYMYKMJ-UHFFFAOYSA-N
Mol Weight 358.48 g/mol
Molecular Formula C22H30O4
Exact Mass 358.214409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID F5GPY5c1XTk
Name Phthalic acid, neopentyl non-5-yn-3-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 358.214409442 u
Formula C22H30O4
InChI InChI=1S/C22H30O4/c1-6-8-9-10-13-17(7-2)26-21(24)19-15-12-11-14-18(19)20(23)25-16-22(3,4)5/h11-12,14-15,17H,6-8,13,16H2,1-5H3
InChIKey ZBWLVAIVYMYKMJ-UHFFFAOYSA-N
Molecular Weight 358.478 g/mol
SMILES C(C(OC(=O)C1=C(C=CC=C1)C(OCC(C)(C)C)=O)CC#CCCC)C