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

*Links on SpectraBase are not permalinks.

Terephthalic acid, 2-chloropropyl isohexyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Terephthalic acid, 2-chloropropyl isohexyl ester
SpectraBase Compound ID 5L4i3QPGhBV
InChI InChI=1S/C17H23ClO4/c1-12(2)5-4-10-21-16(19)14-6-8-15(9-7-14)17(20)22-11-13(3)18/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKey HVDWJPLMXLZPFX-UHFFFAOYSA-N
Mol Weight 326.82 g/mol
Molecular Formula C17H23ClO4
Exact Mass 326.128487 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

View the Full Spectrum for FREE!

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

SpectraBase Spectrum ID KR8IQfMl1do
Name Terephthalic acid, 2-chloropropyl isohexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 326.128486917 u
Formula C17H23ClO4
InChI InChI=1S/C17H23ClO4/c1-12(2)5-4-10-21-16(19)14-6-8-15(9-7-14)17(20)22-11-13(3)18/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKey HVDWJPLMXLZPFX-UHFFFAOYSA-N
Molecular Weight 326.820 g/mol
SMILES C1=C(C=CC(=C1)C(OCC(C)Cl)=O)C(OCCCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.95102