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Trans-5-isopropoxy-6-methyl-1,4-dioxepane

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

Trans-5-isopropoxy-6-methyl-1,4-dioxepane
SpectraBase Compound ID I8s4N8EMwkv
InChI InChI=1S/C9H18O3/c1-7(2)12-9-8(3)6-10-4-5-11-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKey XVXRLPLTPLIQLQ-DTWKUNHWSA-N
Mol Weight 174.24 g/mol
Molecular Formula C9H18O3
Exact Mass 174.125594 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LFdzwzow4q0
Name Trans-5-isopropoxy-6-methyl-1,4-dioxepane
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 174.125594437 u
Formula C9H18O3
InChI InChI=1S/C9H18O3/c1-7(2)12-9-8(3)6-10-4-5-11-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKey XVXRLPLTPLIQLQ-DTWKUNHWSA-N
Molecular Weight 174.240 g/mol
SMILES [C@@]1([C@](COCCO1)(C)[H])(OC(C)C)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.977628