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

View entire compound with spectra: 1 NMR

4-(4-Chloro-2-methylphenoxy)butyric acid, dodecyl ester
SpectraBase Compound ID ChZKo8JWnwD
InChI InChI=1S/C23H37ClO3/c1-3-4-5-6-7-8-9-10-11-12-17-27-23(25)14-13-18-26-22-16-15-21(24)19-20(22)2/h15-16,19H,3-14,17-18H2,1-2H3
InChIKey XNJZMRSIYQLCAX-UHFFFAOYSA-N
Mol Weight 397.0 g/mol
Molecular Formula C23H37ClO3
Exact Mass 396.243123 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3xq90NZIDap
Name 4-(4-Chloro-2-methylphenoxy)butyric acid, dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 396.243122748 u
Formula C23H37ClO3
InChI InChI=1S/C23H37ClO3/c1-3-4-5-6-7-8-9-10-11-12-17-27-23(25)14-13-18-26-22-16-15-21(24)19-20(22)2/h15-16,19H,3-14,17-18H2,1-2H3
InChIKey XNJZMRSIYQLCAX-UHFFFAOYSA-N
Molecular Weight 396.999 g/mol
SMILES C(CC(OCCCCCCCCCCCC)=O)COC=1C(C)=CC(=CC1)Cl