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Cyclohexanecarboxylic acid, 1-octyl-, methyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

Cyclohexanecarboxylic acid, 1-octyl-, methyl ester
SpectraBase Compound ID 6sDGZCmNmI7
InChI InChI=1S/C16H30O2/c1-3-4-5-6-7-9-12-16(15(17)18-2)13-10-8-11-14-16/h3-14H2,1-2H3
InChIKey TXPKRHQEGPYMAV-UHFFFAOYSA-N
Mol Weight 254.41 g/mol
Molecular Formula C16H30O2
Exact Mass 254.22458 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LkFNEMAR8Cz
Name Cyclohexanecarboxylic acid, 1-octyl-, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 254.224580204 u
Formula C16H30O2
InChI InChI=1S/C16H30O2/c1-3-4-5-6-7-9-12-16(15(17)18-2)13-10-8-11-14-16/h3-14H2,1-2H3
InChIKey TXPKRHQEGPYMAV-UHFFFAOYSA-N
Molecular Weight 254.414 g/mol
SMILES C(CCCCCCC)C1(C(OC)=O)CCCCC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.909487