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Isophthalic acid, 2-chloro-5-methylphenyl hexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-chloro-5-methylphenyl hexyl ester
SpectraBase Compound ID LNjNeLjvPsv
InChI InChI=1S/C21H23ClO4/c1-3-4-5-6-12-25-20(23)16-8-7-9-17(14-16)21(24)26-19-13-15(2)10-11-18(19)22/h7-11,13-14H,3-6,12H2,1-2H3
InChIKey KHWGXCSMWQGWRN-UHFFFAOYSA-N
Mol Weight 374.86 g/mol
Molecular Formula C21H23ClO4
Exact Mass 374.128487 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BAqUWBxBjzT
Name Isophthalic acid, 2-chloro-5-methylphenyl hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 374.128486917 u
Formula C21H23ClO4
InChI InChI=1S/C21H23ClO4/c1-3-4-5-6-12-25-20(23)16-8-7-9-17(14-16)21(24)26-19-13-15(2)10-11-18(19)22/h7-11,13-14H,3-6,12H2,1-2H3
InChIKey KHWGXCSMWQGWRN-UHFFFAOYSA-N
Molecular Weight 374.864 g/mol
SMILES C1=C(C=CC=C1C(OC1=CC(C)=CC=C1Cl)=O)C(=O)OCCCCCC