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4-(3',5'-Dichloro-4'-hydroxy-2'-methoxy-6'-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

4-(3',5'-Dichloro-4'-hydroxy-2'-methoxy-6'-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid
SpectraBase Compound ID 2sXaPhcATMX
InChI InChI=1S/C26H32Cl2O7/c1-5-7-9-11-15-13-16(14-18(33-3)19(15)25(30)31)35-26(32)20-17(12-10-8-6-2)21(27)23(29)22(28)24(20)34-4/h13-14,29H,5-12H2,1-4H3,(H,30,31)
InChIKey CKKAGCSPUYIHFM-UHFFFAOYSA-N
Mol Weight 527.4 g/mol
Molecular Formula C26H32Cl2O7
Exact Mass 526.152509 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 58it85NEJtE
Name 4-(3',5'-Dichloro-4'-hydroxy-2'-methoxy-6'-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 526.152508763 u
Formula C26H32Cl2O7
InChI InChI=1S/C26H32Cl2O7/c1-5-7-9-11-15-13-16(14-18(33-3)19(15)25(30)31)35-26(32)20-17(12-10-8-6-2)21(27)23(29)22(28)24(20)34-4/h13-14,29H,5-12H2,1-4H3,(H,30,31)
InChIKey CKKAGCSPUYIHFM-UHFFFAOYSA-N
Molecular Weight 527.441 g/mol
SMILES C=1(C(OC=2C=C(OC)C(=C(C2)CCCCC)C(=O)O)=O)C(=C(Cl)C(=C(C1CCCCC)Cl)O)OC