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(4S,7R)-7-Methyl-4-isopropyl-2-oxo-oxepanone

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

(4S,7R)-7-Methyl-4-isopropyl-2-oxo-oxepanone
SpectraBase Compound ID LvmjUIB6uns
InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKey GAOOEWLYQUUEST-BDAKNGLRSA-N
Mol Weight 170.25 g/mol
Molecular Formula C10H18O2
Exact Mass 170.13068 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID A9QFffXRb6E
Name (4S,7R)-7-Methyl-4-isopropyl-2-oxo-oxepanone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 170.130679818 u
Formula C10H18O2
InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKey GAOOEWLYQUUEST-BDAKNGLRSA-N
Molecular Weight 170.252 g/mol
SMILES C1(C[C@](CC[C@](O1)(C)[H])(C(C)C)[H])=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.97561