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Phthalic acid, pentyl 3,4,5-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, pentyl 3,4,5-trichlorophenyl ester
SpectraBase Compound ID 3aTrqX2AYgc
InChI InChI=1S/C19H17Cl3O4/c1-2-3-6-9-25-18(23)13-7-4-5-8-14(13)19(24)26-12-10-15(20)17(22)16(21)11-12/h4-5,7-8,10-11H,2-3,6,9H2,1H3
InChIKey VJXAEXTWFVHRGU-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 JhAyE2jztpd
Name Phthalic acid, pentyl 3,4,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 414.019242123 u
Formula C19H17Cl3O4
InChI InChI=1S/C19H17Cl3O4/c1-2-3-6-9-25-18(23)13-7-4-5-8-14(13)19(24)26-12-10-15(20)17(22)16(21)11-12/h4-5,7-8,10-11H,2-3,6,9H2,1H3
InChIKey VJXAEXTWFVHRGU-UHFFFAOYSA-N
Molecular Weight 415.700 g/mol
SMILES C1(=CC=CC=C1C(OCCCCC)=O)C(OC1=CC(=C(C(=C1)Cl)Cl)Cl)=O