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Terephthalic acid, 4-chloro-3-methylphenyl hexyl ester

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Terephthalic acid, 4-chloro-3-methylphenyl hexyl ester
SpectraBase Compound ID GvH2xsTD9Mp
InChI InChI=1S/C21H23ClO4/c1-3-4-5-6-13-25-20(23)16-7-9-17(10-8-16)21(24)26-18-11-12-19(22)15(2)14-18/h7-12,14H,3-6,13H2,1-2H3
InChIKey CFFOGHIQUKNQJI-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 HmWTvS5hJVv
Name Terephthalic acid, 4-chloro-3-methylphenyl hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 374.128486917 u
Formula C21H23ClO4
InChI InChI=1S/C21H23ClO4/c1-3-4-5-6-13-25-20(23)16-7-9-17(10-8-16)21(24)26-18-11-12-19(22)15(2)14-18/h7-12,14H,3-6,13H2,1-2H3
InChIKey CFFOGHIQUKNQJI-UHFFFAOYSA-N
Molecular Weight 374.864 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCC)=O)C(OC1=CC=C(C(=C1)C)Cl)=O