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3-(3-Hydroxypropyl)-2-methyl-5-(1-methylethyl)-cyclohexa-2,5-diene-1,4-dione

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

3-(3-Hydroxypropyl)-2-methyl-5-(1-methylethyl)-cyclohexa-2,5-diene-1,4-dione
SpectraBase Compound ID DAvdqGpfupu
InChI InChI=1S/C13H18O3/c1-8(2)11-7-12(15)9(3)10(13(11)16)5-4-6-14/h7-8,14H,4-6H2,1-3H3
InChIKey AJUZQAAYRCCJJF-UHFFFAOYSA-N
Mol Weight 222.28 g/mol
Molecular Formula C13H18O3
Exact Mass 222.125594 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9YQtnnG2LN6
Name 3-(3-Hydroxypropyl)-2-methyl-5-(1-methylethyl)-cyclohexa-2,5-diene-1,4-dione
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 222.125594437 u
Formula C13H18O3
InChI InChI=1S/C13H18O3/c1-8(2)11-7-12(15)9(3)10(13(11)16)5-4-6-14/h7-8,14H,4-6H2,1-3H3
InChIKey AJUZQAAYRCCJJF-UHFFFAOYSA-N
Molecular Weight 222.284 g/mol
SMILES C1(C(=C(C(C(=C1)C(C)C)=O)CCCO)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.840863