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

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

4-(4-Chloro-2-methylphenoxy)butyric acid, octadecyl ester
SpectraBase Compound ID 7OvSxYTv0Fy
InChI InChI=1S/C29H49ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33-29(31)20-19-24-32-28-22-21-27(30)25-26(28)2/h21-22,25H,3-20,23-24H2,1-2H3
InChIKey LTWFHUCTTCKZOK-UHFFFAOYSA-N
Mol Weight 481.2 g/mol
Molecular Formula C29H49ClO3
Exact Mass 480.337023 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Aj0AjlUEj2Y
Name 4-(4-Chloro-2-methylphenoxy)butyric acid, octadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 480.337023135 u
Formula C29H49ClO3
InChI InChI=1S/C29H49ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33-29(31)20-19-24-32-28-22-21-27(30)25-26(28)2/h21-22,25H,3-20,23-24H2,1-2H3
InChIKey LTWFHUCTTCKZOK-UHFFFAOYSA-N
Molecular Weight 481.161 g/mol
SMILES C(CC(OCCCCCCCCCCCCCCCCCC)=O)COC=1C(C)=CC(=CC1)Cl