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Methyl 4-(3-oxo-2-pent-2-enylcyclopentyl)butyrate

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

Methyl 4-(3-oxo-2-pent-2-enylcyclopentyl)butyrate
SpectraBase Compound ID FVMpTJfnbpD
InChI InChI=1S/C15H24O3/c1-3-4-5-8-13-12(10-11-14(13)16)7-6-9-15(17)18-2/h4-5,12-13H,3,6-11H2,1-2H3/b5-4+/t12-,13+/m0/s1
InChIKey NFKJKGVJZFWDKI-QITAHTHBSA-N
Mol Weight 252.35 g/mol
Molecular Formula C15H24O3
Exact Mass 252.172545 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CLkwcH4v3qL
Name Methyl 4-(3-oxo-2-pent-2-enylcyclopentyl)butyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 252.172544630 u
Formula C15H24O3
InChI InChI=1S/C15H24O3/c1-3-4-5-8-13-12(10-11-14(13)16)7-6-9-15(17)18-2/h4-5,12-13H,3,6-11H2,1-2H3/b5-4+/t12-,13+/m0/s1
InChIKey NFKJKGVJZFWDKI-QITAHTHBSA-N
Molecular Weight 252.354 g/mol
SMILES C1([C@@]([C@@](CCCC(=O)OC)(CC1)[H])(C\C=C\CC)[H])=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.896627