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Phthalic acid, nonyl 2,4,4-trimethylpentyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, nonyl 2,4,4-trimethylpentyl ester
SpectraBase Compound ID 5gYV6IG9UYj
InChI InChI=1S/C25H40O4/c1-6-7-8-9-10-11-14-17-28-23(26)21-15-12-13-16-22(21)24(27)29-19-20(2)18-25(3,4)5/h12-13,15-16,20H,6-11,14,17-19H2,1-5H3
InChIKey PKVGPQSNFIAVAG-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DgVzsNSv6TF
Name Phthalic acid, nonyl 2,4,4-trimethylpentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-6-7-8-9-10-11-14-17-28-23(26)21-15-12-13-16-22(21)24(27)29-19-20(2)18-25(3,4)5/h12-13,15-16,20H,6-11,14,17-19H2,1-5H3
InChIKey PKVGPQSNFIAVAG-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(C1=CC=CC=C1C(OCC(C)CC(C)(C)C)=O)(OCCCCCCCCC)=O