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Isophthalic acid, isohexyl pentachlorophenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, isohexyl pentachlorophenyl ester
SpectraBase Compound ID GDvDeZXfnuZ
InChI InChI=1S/C20H17Cl5O4/c1-10(2)5-4-8-28-19(26)11-6-3-7-12(9-11)20(27)29-18-16(24)14(22)13(21)15(23)17(18)25/h3,6-7,9-10H,4-5,8H2,1-2H3
InChIKey VNSVEQGJUAHDPB-UHFFFAOYSA-N
Mol Weight 498.6 g/mol
Molecular Formula C20H17Cl5O4
Exact Mass 495.956948 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GO5leKii4iq
Name Isophthalic acid, isohexyl pentachlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 495.956947523 u
Formula C20H17Cl5O4
InChI InChI=1S/C20H17Cl5O4/c1-10(2)5-4-8-28-19(26)11-6-3-7-12(9-11)20(27)29-18-16(24)14(22)13(21)15(23)17(18)25/h3,6-7,9-10H,4-5,8H2,1-2H3
InChIKey VNSVEQGJUAHDPB-UHFFFAOYSA-N
Molecular Weight 498.617 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCC(C)C)C(OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)=O