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

View entire compound with spectra: 1 NMR

Phthalic acid, isohexyl non-5-yn-3-yl ester
SpectraBase Compound ID 4gVTWB6wd98
InChI InChI=1S/C23H32O4/c1-5-7-8-9-14-19(6-2)27-23(25)21-16-11-10-15-20(21)22(24)26-17-12-13-18(3)4/h10-11,15-16,18-19H,5-7,12-14,17H2,1-4H3
InChIKey QOUYPVNDPJOMGF-UHFFFAOYSA-N
Mol Weight 372.5 g/mol
Molecular Formula C23H32O4
Exact Mass 372.23006 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Cd1UTZPfg1l
Name Phthalic acid, isohexyl non-5-yn-3-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 372.230059506 u
Formula C23H32O4
InChI InChI=1S/C23H32O4/c1-5-7-8-9-14-19(6-2)27-23(25)21-16-11-10-15-20(21)22(24)26-17-12-13-18(3)4/h10-11,15-16,18-19H,5-7,12-14,17H2,1-4H3
InChIKey QOUYPVNDPJOMGF-UHFFFAOYSA-N
Molecular Weight 372.505 g/mol
SMILES C(C1=C(C=CC=C1)C(=O)OCCCC(C)C)(OC(CC)CC#CCCC)=O