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

*Links on SpectraBase are not permalinks.

Isophthalic acid, (2-chlorocyclohexyl)methyl propyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, (2-chlorocyclohexyl)methyl propyl ester
SpectraBase Compound ID BN5Mp0pAKyJ
InChI InChI=1S/C18H23ClO4/c1-2-10-22-17(20)13-7-5-8-14(11-13)18(21)23-12-15-6-3-4-9-16(15)19/h5,7-8,11,15-16H,2-4,6,9-10,12H2,1H3
InChIKey DBSSYZFDKJBEGH-UHFFFAOYSA-N
Mol Weight 338.83 g/mol
Molecular Formula C18H23ClO4
Exact Mass 338.128487 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 6XMUriW306W
Name Isophthalic acid, (2-chlorocyclohexyl)methyl propyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 338.128486917 u
Formula C18H23ClO4
InChI InChI=1S/C18H23ClO4/c1-2-10-22-17(20)13-7-5-8-14(11-13)18(21)23-12-15-6-3-4-9-16(15)19/h5,7-8,11,15-16H,2-4,6,9-10,12H2,1H3
InChIKey DBSSYZFDKJBEGH-UHFFFAOYSA-N
Molecular Weight 338.831 g/mol
SMILES C1(CCCCC1Cl)COC(C1=CC(=CC=C1)C(OCCC)=O)=O