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4-(4-Chloro-2-methylphenoxy)butyric acid, hexadecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

4-(4-Chloro-2-methylphenoxy)butyric acid, hexadecyl ester
SpectraBase Compound ID D1EX1A52Z8E
InChI InChI=1S/C27H45ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31-27(29)18-17-22-30-26-20-19-25(28)23-24(26)2/h19-20,23H,3-18,21-22H2,1-2H3
InChIKey ABLFLNJSKJOBCU-UHFFFAOYSA-N
Mol Weight 453.1 g/mol
Molecular Formula C27H45ClO3
Exact Mass 452.305723 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2h9t8m2IVWJ
Name 4-(4-Chloro-2-methylphenoxy)butyric acid, hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 452.305723006 u
Formula C27H45ClO3
InChI InChI=1S/C27H45ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31-27(29)18-17-22-30-26-20-19-25(28)23-24(26)2/h19-20,23H,3-18,21-22H2,1-2H3
InChIKey ABLFLNJSKJOBCU-UHFFFAOYSA-N
Molecular Weight 453.107 g/mol
SMILES C(CC(OCCCCCCCCCCCCCCCC)=O)COC=1C(C)=CC(=CC1)Cl