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Isophthalic acid, dec-2-yl heptyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Isophthalic acid, dec-2-yl heptyl ester
SpectraBase Compound ID E2ixn1OXMrD
InChI InChI=1S/C25H40O4/c1-4-6-8-10-11-13-16-21(3)29-25(27)23-18-15-17-22(20-23)24(26)28-19-14-12-9-7-5-2/h15,17-18,20-21H,4-14,16,19H2,1-3H3
InChIKey KQBAAKXZSCGZJE-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 5m32UWBhSrT
Name Isophthalic acid, dec-2-yl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-6-8-10-11-13-16-21(3)29-25(27)23-18-15-17-22(20-23)24(26)28-19-14-12-9-7-5-2/h15,17-18,20-21H,4-14,16,19H2,1-3H3
InChIKey KQBAAKXZSCGZJE-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C1=C(C=CC=C1C(OC(C)CCCCCCCC)=O)C(=O)OCCCCCCC