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Isophthalic acid, 3-chlorophenyl undecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3-chlorophenyl undecyl ester
SpectraBase Compound ID GlnAkIf6cXz
InChI InChI=1S/C25H31ClO4/c1-2-3-4-5-6-7-8-9-10-17-29-24(27)20-13-11-14-21(18-20)25(28)30-23-16-12-15-22(26)19-23/h11-16,18-19H,2-10,17H2,1H3
InChIKey QVELUGNCGLEHGU-UHFFFAOYSA-N
Mol Weight 430.97 g/mol
Molecular Formula C25H31ClO4
Exact Mass 430.191087 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9bEuA39wS6M
Name Isophthalic acid, 3-chlorophenyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 430.191087174 u
Formula C25H31ClO4
InChI InChI=1S/C25H31ClO4/c1-2-3-4-5-6-7-8-9-10-17-29-24(27)20-13-11-14-21(18-20)25(28)30-23-16-12-15-22(26)19-23/h11-16,18-19H,2-10,17H2,1H3
InChIKey QVELUGNCGLEHGU-UHFFFAOYSA-N
Molecular Weight 430.972 g/mol
SMILES C1=C(C=C(C=C1)Cl)OC(C1=CC(=CC=C1)C(OCCCCCCCCCCC)=O)=O