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Isophthalic acid, pentyl 2,4,6-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, pentyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID HZUKV4tZ59K
InChI InChI=1S/C19H17Cl3O4/c1-2-3-4-8-25-18(23)12-6-5-7-13(9-12)19(24)26-17-15(21)10-14(20)11-16(17)22/h5-7,9-11H,2-4,8H2,1H3
InChIKey ORONDZAYKDKYQE-UHFFFAOYSA-N
Mol Weight 415.7 g/mol
Molecular Formula C19H17Cl3O4
Exact Mass 414.019242 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3FrHFFmE3oR
Name Isophthalic acid, pentyl 2,4,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 414.019242123 u
Formula C19H17Cl3O4
InChI InChI=1S/C19H17Cl3O4/c1-2-3-4-8-25-18(23)12-6-5-7-13(9-12)19(24)26-17-15(21)10-14(20)11-16(17)22/h5-7,9-11H,2-4,8H2,1H3
InChIKey ORONDZAYKDKYQE-UHFFFAOYSA-N
Molecular Weight 415.700 g/mol
SMILES CCCCCOC(C=1C=C(C(OC2=C(C=C(Cl)C=C2Cl)Cl)=O)C=CC1)=O