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Bicyclo[4.2.0]octane-2-acetic acid, 3,7-dimethyl-7-(4-methylpentyl)-8-oxo-, [1R-(1.alpha.,2.beta.,3.beta.,6.alpha.,7.beta.)]-

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

Bicyclo[4.2.0]octane-2-acetic acid, 3,7-dimethyl-7-(4-methylpentyl)-8-oxo-, [1R-(1.alpha.,2.beta.,3.beta.,6.alpha.,7.beta.)]-
SpectraBase Compound ID Cy36Z20LDn4
InChI InChI=1S/C18H30O3/c1-11(2)6-5-9-18(4)14-8-7-12(3)13(10-15(19)20)16(14)17(18)21/h11-14,16H,5-10H2,1-4H3,(H,19,20)/t12-,13-,14+,16-,18+/m1/s1
InChIKey IZPRENFHTIBCLS-CNKGYHKASA-N
Mol Weight 294.43 g/mol
Molecular Formula C18H30O3
Exact Mass 294.219495 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KH4W7mK9dLa
Name Bicyclo[4.2.0]octane-2-acetic acid, 3,7-dimethyl-7-(4-methylpentyl)-8-oxo-, [1R-(1.alpha.,2.beta.,3.beta.,6.alpha.,7.beta.)]-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 294.219494823 u
Formula C18H30O3
InChI InChI=1S/C18H30O3/c1-11(2)6-5-9-18(4)14-8-7-12(3)13(10-15(19)20)16(14)17(18)21/h11-14,16H,5-10H2,1-4H3,(H,19,20)/t12-,13-,14+,16-,18+/m1/s1
InChIKey IZPRENFHTIBCLS-CNKGYHKASA-N
SMILES C1([C@@]2([C@](CC(=O)O)([C@](C)(CC[C@@]2([C@@]1(CCCC(C)C)C)[H])[H])[H])[H])=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.924768