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Phthalic acid, 4-chloro-2-methylphenyl dodecyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 4-chloro-2-methylphenyl dodecyl ester
SpectraBase Compound ID 62sFKW5mHJu
InChI InChI=1S/C27H35ClO4/c1-3-4-5-6-7-8-9-10-11-14-19-31-26(29)23-15-12-13-16-24(23)27(30)32-25-18-17-22(28)20-21(25)2/h12-13,15-18,20H,3-11,14,19H2,1-2H3
InChIKey BUABLNGWBIWGDH-UHFFFAOYSA-N
Mol Weight 459.0 g/mol
Molecular Formula C27H35ClO4
Exact Mass 458.222387 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EPTeQ634T4X
Name Phthalic acid, 4-chloro-2-methylphenyl dodecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 458.222387303 u
Formula C27H35ClO4
InChI InChI=1S/C27H35ClO4/c1-3-4-5-6-7-8-9-10-11-14-19-31-26(29)23-15-12-13-16-24(23)27(30)32-25-18-17-22(28)20-21(25)2/h12-13,15-18,20H,3-11,14,19H2,1-2H3
InChIKey BUABLNGWBIWGDH-UHFFFAOYSA-N
Molecular Weight 459.026 g/mol
SMILES C1(=CC=CC=C1C(OC=1C(C)=CC(=CC1)Cl)=O)C(OCCCCCCCCCCCC)=O