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1,2-Cyclohexanedicarboxylic acid, 2-chloroethyl octyl ester

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

1,2-Cyclohexanedicarboxylic acid, 2-chloroethyl octyl ester
SpectraBase Compound ID KlpBJfsCgAB
InChI InChI=1S/C18H31ClO4/c1-2-3-4-5-6-9-13-22-17(20)15-10-7-8-11-16(15)18(21)23-14-12-19/h15-16H,2-14H2,1H3
InChIKey TWWCWZSTVJDFMZ-UHFFFAOYSA-N
Mol Weight 346.9 g/mol
Molecular Formula C18H31ClO4
Exact Mass 346.191087 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Hh0T6DqnYcd
Name 1,2-Cyclohexanedicarboxylic acid, 2-chloroethyl octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 346.191087174 u
Formula C18H31ClO4
InChI InChI=1S/C18H31ClO4/c1-2-3-4-5-6-9-13-22-17(20)15-10-7-8-11-16(15)18(21)23-14-12-19/h15-16H,2-14H2,1H3
InChIKey TWWCWZSTVJDFMZ-UHFFFAOYSA-N
Molecular Weight 346.895 g/mol
SMILES C1CC(C(CC1)C(=O)OCCCl)C(OCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.88289