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Isophthalic acid, 1-propylbutyl tridecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 1-propylbutyl tridecyl ester
SpectraBase Compound ID BJ4H8Tp3soL
InChI InChI=1S/C28H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-22-31-27(29)24-20-17-21-25(23-24)28(30)32-26(18-5-2)19-6-3/h17,20-21,23,26H,4-16,18-19,22H2,1-3H3
InChIKey HUGLGLWDPGLUQW-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 318jtySonfj
Name Isophthalic acid, 1-propylbutyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-22-31-27(29)24-20-17-21-25(23-24)28(30)32-26(18-5-2)19-6-3/h17,20-21,23,26H,4-16,18-19,22H2,1-3H3
InChIKey HUGLGLWDPGLUQW-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCCC)C(OC(CCC)CCC)=O