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Phthalic acid, 4-chloro-2-methylphenyl heptyl ester
SpectraBase Compound ID 65waImvSFcu
InChI InChI=1S/C22H25ClO4/c1-3-4-5-6-9-14-26-21(24)18-10-7-8-11-19(18)22(25)27-20-13-12-17(23)15-16(20)2/h7-8,10-13,15H,3-6,9,14H2,1-2H3
InChIKey MWDVGPIKPOPTAP-UHFFFAOYSA-N
Mol Weight 388.89 g/mol
Molecular Formula C22H25ClO4
Exact Mass 388.144137 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L9lUgahEYUs
Name Phthalic acid, 4-chloro-2-methylphenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 388.144136981 u
Formula C22H25ClO4
InChI InChI=1S/C22H25ClO4/c1-3-4-5-6-9-14-26-21(24)18-10-7-8-11-19(18)22(25)27-20-13-12-17(23)15-16(20)2/h7-8,10-13,15H,3-6,9,14H2,1-2H3
InChIKey MWDVGPIKPOPTAP-UHFFFAOYSA-N
Molecular Weight 388.891 g/mol
SMILES C1(=CC=CC=C1C(OC=1C(C)=CC(=CC1)Cl)=O)C(OCCCCCCC)=O