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Benzenetridecanoic acid, 3-chloro-4-methoxy-, 3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl ester

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

Benzenetridecanoic acid, 3-chloro-4-methoxy-, 3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl ester
SpectraBase Compound ID FhA6hgrDsOR
InChI InChI=1S/C44H71ClO4/c1-35(2)24-19-15-13-14-17-21-28-39-42(48-6)33-38(27-23-25-36(3)4)34-43(39)49-44(46)29-22-18-12-10-8-7-9-11-16-20-26-37-30-31-41(47-5)40(45)32-37/h30-36H,7-29H2,1-6H3
InChIKey KTSDNGZYYMYNIO-UHFFFAOYSA-N
Mol Weight 699.5 g/mol
Molecular Formula C44H71ClO4
Exact Mass 698.504088 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HTDXsxIMP4E
Name Benzenetridecanoic acid, 3-chloro-4-methoxy-, 3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 698.504088462 u
Formula C44H71ClO4
InChI InChI=1S/C44H71ClO4/c1-35(2)24-19-15-13-14-17-21-28-39-42(48-6)33-38(27-23-25-36(3)4)34-43(39)49-44(46)29-22-18-12-10-8-7-9-11-16-20-26-37-30-31-41(47-5)40(45)32-37/h30-36H,7-29H2,1-6H3
InChIKey KTSDNGZYYMYNIO-UHFFFAOYSA-N
SMILES C(CC1=C(OC(CCCCCCCCCCCCC2=CC(Cl)=C(C=C2)OC)=O)C=C(C=C1OC)CCCC(C)C)CCCCCCC(C)C