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Isophthalic acid, hexyl pentadecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexyl pentadecyl ester
SpectraBase Compound ID GkNpfQHowIv
InChI InChI=1S/C29H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-24-33-29(31)27-22-20-21-26(25-27)28(30)32-23-18-8-6-4-2/h20-22,25H,3-19,23-24H2,1-2H3
InChIKey XTQSJSDBMMDVHI-UHFFFAOYSA-N
Mol Weight 460.7 g/mol
Molecular Formula C29H48O4
Exact Mass 460.35526 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IgxK5Nic3dh
Name Isophthalic acid, hexyl pentadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 460.355260022 u
Formula C29H48O4
InChI InChI=1S/C29H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-24-33-29(31)27-22-20-21-26(25-27)28(30)32-23-18-8-6-4-2/h20-22,25H,3-19,23-24H2,1-2H3
InChIKey XTQSJSDBMMDVHI-UHFFFAOYSA-N
Molecular Weight 460.699 g/mol
SMILES CCCCCCOC(C1=CC(=CC=C1)C(OCCCCCCCCCCCCCCC)=O)=O