For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Pimelic acid, 4-chloro-3-methylphenyl octyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 4-chloro-3-methylphenyl octyl ester
SpectraBase Compound ID 1FOc40oIOU4
InChI InChI=1S/C22H33ClO4/c1-3-4-5-6-7-11-16-26-21(24)12-9-8-10-13-22(25)27-19-14-15-20(23)18(2)17-19/h14-15,17H,3-13,16H2,1-2H3
InChIKey GWWKDXQAMJOJJH-UHFFFAOYSA-N
Mol Weight 397.0 g/mol
Molecular Formula C22H33ClO4
Exact Mass 396.206737 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID DVP7pJhQhSU
Name Pimelic acid, 4-chloro-3-methylphenyl octyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 396.206737239 u
Formula C22H33ClO4
InChI InChI=1S/C22H33ClO4/c1-3-4-5-6-7-11-16-26-21(24)12-9-8-10-13-22(25)27-19-14-15-20(23)18(2)17-19/h14-15,17H,3-13,16H2,1-2H3
InChIKey GWWKDXQAMJOJJH-UHFFFAOYSA-N
Molecular Weight 396.955 g/mol
SMILES C(OC1=CC=C(C(=C1)C)Cl)(=O)CCCCCC(OCCCCCCCC)=O