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3-Chloro-divaricatic acid
SpectraBase Compound ID B3flgYFThDp
InChI InChI=1S/C21H23ClO7/c1-4-6-11-8-13(10-14(23)16(11)20(25)26)29-21(27)17-12(7-5-2)9-15(28-3)18(22)19(17)24/h8-10,23-24H,4-7H2,1-3H3,(H,25,26)
InChIKey WVJIULQLWBXJKO-UHFFFAOYSA-N
Mol Weight 422.86 g/mol
Molecular Formula C21H23ClO7
Exact Mass 422.113231 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DmgtSmHJyz8
Name Benzoic acid, 3-chloro-2-hydroxy-4-methoxy-6-propyl-, 4-carboxy-3-hydroxy-5-propylphenyl ester
Alternate Name(s) 4-(3'chloro-4'-methoxy-2'-hydroxy-6'-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid 4-[(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid
CAS Registry Number 74927-41-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H23ClO7
InChI InChI=1S/C21H23ClO7/c1-4-6-11-8-13(10-14(23)16(11)20(25)26)29-21(27)17-12(7-5-2)9-15(28-3)18(22)19(17)24/h8-10,23-24H,4-7H2,1-3H3,(H,25,26)
InChIKey WVJIULQLWBXJKO-UHFFFAOYSA-N
Molecular Weight 422.861 g/mol
SMILES Oc1cc(cc(c1C(=O)O)CCC)OC(c1c(c(Cl)c(cc1CCC)OC)O)=O
SPLASH splash10-00di-0900000000-bd41e2f244353bfa7ea6
Source of Spectrum B-38-1870-2
Wiley ID 1378511