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Isophthalic acid, pentyl 1-phenylpropyl ester

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Isophthalic acid, pentyl 1-phenylpropyl ester
SpectraBase Compound ID F5r6KRIu2DE
InChI InChI=1S/C22H26O4/c1-3-5-9-15-25-21(23)18-13-10-14-19(16-18)22(24)26-20(4-2)17-11-7-6-8-12-17/h6-8,10-14,16,20H,3-5,9,15H2,1-2H3
InChIKey NYPUOBZOZSEJMH-UHFFFAOYSA-N
Mol Weight 354.45 g/mol
Molecular Formula C22H26O4
Exact Mass 354.183109 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 89T4UFq890o
Name Isophthalic acid, pentyl 1-phenylpropyl ester
Comments Computed using HOSE algorithm
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Exact Mass 354.183109313 u
Formula C22H26O4
InChI InChI=1S/C22H26O4/c1-3-5-9-15-25-21(23)18-13-10-14-19(16-18)22(24)26-20(4-2)17-11-7-6-8-12-17/h6-8,10-14,16,20H,3-5,9,15H2,1-2H3
InChIKey NYPUOBZOZSEJMH-UHFFFAOYSA-N
Molecular Weight 354.446 g/mol
SMILES C(C(OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O)C1=CC=CC=C1)C