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

View entire compound with spectra: 1 NMR

Phthalic acid, 4-chloro-3-methylphenyl hexyl ester
SpectraBase Compound ID BRNIe8DnbSH
InChI InChI=1S/C21H23ClO4/c1-3-4-5-8-13-25-20(23)17-9-6-7-10-18(17)21(24)26-16-11-12-19(22)15(2)14-16/h6-7,9-12,14H,3-5,8,13H2,1-2H3
InChIKey JBFCORCXNKQCTG-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 1UKopHH1gBR
Name Phthalic 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/c1-3-4-5-8-13-25-20(23)17-9-6-7-10-18(17)21(24)26-16-11-12-19(22)15(2)14-16/h6-7,9-12,14H,3-5,8,13H2,1-2H3
InChIKey JBFCORCXNKQCTG-UHFFFAOYSA-N
Molecular Weight 374.864 g/mol
SMILES C(C1=C(C(OCCCCCC)=O)C=CC=C1)(OC1=CC=C(C(=C1)C)Cl)=O