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Isophthalic acid, 10-chlorodecyl heptyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 10-chlorodecyl heptyl ester
SpectraBase Compound ID AabKtzat0y0
InChI InChI=1S/C25H39ClO4/c1-2-3-4-10-13-19-29-24(27)22-16-15-17-23(21-22)25(28)30-20-14-11-8-6-5-7-9-12-18-26/h15-17,21H,2-14,18-20H2,1H3
InChIKey TXUGJHMAOXMISD-UHFFFAOYSA-N
Mol Weight 439.0 g/mol
Molecular Formula C25H39ClO4
Exact Mass 438.253687 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JKprH0WM4GQ
Name Isophthalic acid, 10-chlorodecyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.253687432 u
Formula C25H39ClO4
InChI InChI=1S/C25H39ClO4/c1-2-3-4-10-13-19-29-24(27)22-16-15-17-23(21-22)25(28)30-20-14-11-8-6-5-7-9-12-18-26/h15-17,21H,2-14,18-20H2,1H3
InChIKey TXUGJHMAOXMISD-UHFFFAOYSA-N
Molecular Weight 439.036 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCCCC)C(OCCCCCCCCCCCl)=O