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Phthalic acid, nonyl oct-3-yl ester

View entire compound with spectra: 1 NMR

Phthalic acid, nonyl oct-3-yl ester
SpectraBase Compound ID FeVRuXrivSS
InChI InChI=1S/C25H40O4/c1-4-7-9-10-11-12-16-20-28-24(26)22-18-14-15-19-23(22)25(27)29-21(6-3)17-13-8-5-2/h14-15,18-19,21H,4-13,16-17,20H2,1-3H3
InChIKey KUEXPWPXBKQFHJ-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 Bn1bEpe49Yg
Name Phthalic acid, nonyl oct-3-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-7-9-10-11-12-16-20-28-24(26)22-18-14-15-19-23(22)25(27)29-21(6-3)17-13-8-5-2/h14-15,18-19,21H,4-13,16-17,20H2,1-3H3
InChIKey KUEXPWPXBKQFHJ-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(C1=CC=CC=C1C(OC(CCCCC)CC)=O)(OCCCCCCCCC)=O