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Isophthalic acid, hex-2-yl tridecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hex-2-yl tridecyl ester
SpectraBase Compound ID H2Md2hQ8cnF
InChI InChI=1S/C27H44O4/c1-4-6-8-9-10-11-12-13-14-15-16-21-30-26(28)24-19-17-20-25(22-24)27(29)31-23(3)18-7-5-2/h17,19-20,22-23H,4-16,18,21H2,1-3H3
InChIKey VLZWVMMJZBOIFE-UHFFFAOYSA-N
Mol Weight 432.6 g/mol
Molecular Formula C27H44O4
Exact Mass 432.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8Q5FrxViPma
Name Isophthalic acid, hex-2-yl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-4-6-8-9-10-11-12-13-14-15-16-21-30-26(28)24-19-17-20-25(22-24)27(29)31-23(3)18-7-5-2/h17,19-20,22-23H,4-16,18,21H2,1-3H3
InChIKey VLZWVMMJZBOIFE-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C1=C(C=CC=C1C(OC(CCCC)C)=O)C(=O)OCCCCCCCCCCCCC