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2,5-Cyclohexadiene-1-carboxylic acid, 1-(3-butenyl)-3-methyl-, (.+-.)-

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

2,5-Cyclohexadiene-1-carboxylic acid, 1-(3-butenyl)-3-methyl-, (.+-.)-
SpectraBase Compound ID 8yrJHdOkTb5
InChI InChI=1S/C12H16O2/c1-3-4-7-12(11(13)14)8-5-6-10(2)9-12/h3,5,8-9H,1,4,6-7H2,2H3,(H,13,14)
InChIKey RIJQIHBCSIBSCU-UHFFFAOYSA-N
Mol Weight 192.26 g/mol
Molecular Formula C12H16O2
Exact Mass 192.11503 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8cLe56n7uLh
Name 2,5-Cyclohexadiene-1-carboxylic acid, 1-(3-butenyl)-3-methyl-, (.+-.)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 192.115029753 u
Formula C12H16O2
InChI InChI=1S/C12H16O2/c1-3-4-7-12(11(13)14)8-5-6-10(2)9-12/h3,5,8-9H,1,4,6-7H2,2H3,(H,13,14)
InChIKey RIJQIHBCSIBSCU-UHFFFAOYSA-N
Molecular Weight 192.258 g/mol
SMILES C1(C=C(C)CC=C1)(C(=O)O)CCC=C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.823769