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2-[(1R,2R,4R)-4,7,7-Trimethyl-3-oxobicyclo[2.2.1]hept-2-yl]benzoic acid

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

2-[(1R,2R,4R)-4,7,7-Trimethyl-3-oxobicyclo[2.2.1]hept-2-yl]benzoic acid
SpectraBase Compound ID ENkD5ZPSlkP
InChI InChI=1S/C17H20O3/c1-16(2)12-8-9-17(16,3)14(18)13(12)10-6-4-5-7-11(10)15(19)20/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+,17+/m1/s1
InChIKey PSIQMOLHIODQNK-IGCXYCKISA-N
Mol Weight 272.34 g/mol
Molecular Formula C17H20O3
Exact Mass 272.141245 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2RFZnfUtX5E
Name 2-[(1R,2R,4R)-4,7,7-Trimethyl-3-oxobicyclo[2.2.1]hept-2-yl]benzoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 272.141244501 u
Formula C17H20O3
InChI InChI=1S/C17H20O3/c1-16(2)12-8-9-17(16,3)14(18)13(12)10-6-4-5-7-11(10)15(19)20/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+,17+/m1/s1
InChIKey PSIQMOLHIODQNK-IGCXYCKISA-N
SMILES [C@@]12(C([C@@](C=3C(C(=O)O)=CC=CC3)([C@@](C1(C)C)([H])CC2)[H])=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.863926