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Methyl (1rs)-2-oxo-1-pentylcycloheptanecarboxylate

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

Methyl (1rs)-2-oxo-1-pentylcycloheptanecarboxylate
SpectraBase Compound ID 2ppdyWZbTPM
InChI InChI=1S/C14H24O3/c1-3-4-7-10-14(13(16)17-2)11-8-5-6-9-12(14)15/h3-11H2,1-2H3
InChIKey JAXBXSILXBUEDK-UHFFFAOYSA-N
Mol Weight 240.34 g/mol
Molecular Formula C14H24O3
Exact Mass 240.172545 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AcrBpp2DCjx
Name Methyl (1rs)-2-oxo-1-pentylcycloheptanecarboxylate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 240.172544630 u
Formula C14H24O3
InChI InChI=1S/C14H24O3/c1-3-4-7-10-14(13(16)17-2)11-8-5-6-9-12(14)15/h3-11H2,1-2H3
InChIKey JAXBXSILXBUEDK-UHFFFAOYSA-N
Molecular Weight 240.343 g/mol
Nominal Mass 240 u
SMILES C1(=O)C(CCCCC1)(C(=O)OC)CCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.882738