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Adipic acid, butyl 6-chlorohexyl ester

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

Adipic acid, butyl 6-chlorohexyl ester
SpectraBase Compound ID BQCI9YzFTzS
InChI InChI=1S/C16H29ClO4/c1-2-3-13-20-15(18)10-6-7-11-16(19)21-14-9-5-4-8-12-17/h2-14H2,1H3
InChIKey NOLUJSNRNDQYTE-UHFFFAOYSA-N
Mol Weight 320.86 g/mol
Molecular Formula C16H29ClO4
Exact Mass 320.175437 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 37n8uLii0r0
Name Adipic acid, butyl 6-chlorohexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 320.175437110 u
Formula C16H29ClO4
InChI InChI=1S/C16H29ClO4/c1-2-3-13-20-15(18)10-6-7-11-16(19)21-14-9-5-4-8-12-17/h2-14H2,1H3
InChIKey NOLUJSNRNDQYTE-UHFFFAOYSA-N
Molecular Weight 320.857 g/mol
SMILES C(CCC(=O)OCCCCCCCl)CC(OCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.82622