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(3R,5S)-5-Acetoxy-3-isopropenyl-6-oxo-heptanal

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

(3R,5S)-5-Acetoxy-3-isopropenyl-6-oxo-heptanal
SpectraBase Compound ID HFfoGiWucXN
InChI InChI=1S/C12H18O4/c1-8(2)11(5-6-13)7-12(9(3)14)16-10(4)15/h6,11-12H,1,5,7H2,2-4H3/t11-,12-/m0/s1
InChIKey HQTBXJKMMLCKNI-RYUDHWBXSA-N
Mol Weight 226.27 g/mol
Molecular Formula C12H18O4
Exact Mass 226.120509 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1KcMNYCuddy
Name (3R,5S)-5-Acetoxy-3-isopropenyl-6-oxo-heptanal
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 226.120509056 u
Formula C12H18O4
InChI InChI=1S/C12H18O4/c1-8(2)11(5-6-13)7-12(9(3)14)16-10(4)15/h6,11-12H,1,5,7H2,2-4H3/t11-,12-/m0/s1
InChIKey HQTBXJKMMLCKNI-RYUDHWBXSA-N
Molecular Weight 226.272 g/mol
SMILES [C@@](OC(=O)C)(C[C@@](C(=C)C)(CC=O)[H])(C(=O)C)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.973239