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4-Chlorobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester

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

4-Chlorobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester
SpectraBase Compound ID LIEc1QPTRLR
InChI InChI=1S/C17H19ClO2/c1-12(2)5-10-16(11-13(3)4)20-17(19)14-6-8-15(18)9-7-14/h6-9,13,16H,1,11H2,2-4H3
InChIKey COCOCAKCCLBCEG-UHFFFAOYSA-N
Mol Weight 290.79 g/mol
Molecular Formula C17H19ClO2
Exact Mass 290.107358 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Az48fRgY5W0
Name 4-Chlorobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 290.107357550 u
Formula C17H19ClO2
InChI InChI=1S/C17H19ClO2/c1-12(2)5-10-16(11-13(3)4)20-17(19)14-6-8-15(18)9-7-14/h6-9,13,16H,1,11H2,2-4H3
InChIKey COCOCAKCCLBCEG-UHFFFAOYSA-N
Molecular Weight 290.790 g/mol
SMILES C1=C(C=CC(=C1)C(OC(CC(C)C)C#CC(=C)C)=O)Cl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.91469