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

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

Bicyclo[4.2.0]octane-2-acetic acid, 8-acetyl-3,7-dimethyl-7-(4-methylpentyl)-, [1R-(1.alpha.,2.beta.,3.beta.,6.alpha.,7.beta.,8.alpha.)]-
SpectraBase Compound ID JcYHAkOdBty
InChI InChI=1S/C20H34O3/c1-12(2)7-6-10-20(5)16-9-8-13(3)15(11-17(22)23)18(16)19(20)14(4)21/h12-13,15-16,18-19H,6-11H2,1-5H3,(H,22,23)/t13-,15-,16+,18-,19+,20+/m1/s1
InChIKey POZLFAOHBXUMFI-OGTXFPKISA-N
Mol Weight 322.5 g/mol
Molecular Formula C20H34O3
Exact Mass 322.250795 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HLCExwLCZwJ
Name Bicyclo[4.2.0]octane-2-acetic acid, 8-acetyl-3,7-dimethyl-7-(4-methylpentyl)-, [1R-(1.alpha.,2.beta.,3.beta.,6.alpha.,7.beta.,8.alpha.)]-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 322.250794952 u
Formula C20H34O3
InChI InChI=1S/C20H34O3/c1-12(2)7-6-10-20(5)16-9-8-13(3)15(11-17(22)23)18(16)19(20)14(4)21/h12-13,15-16,18-19H,6-11H2,1-5H3,(H,22,23)/t13-,15-,16+,18-,19+,20+/m1/s1
InChIKey POZLFAOHBXUMFI-OGTXFPKISA-N
Molecular Weight 322.489 g/mol
SMILES [C@]1([C@]2(CC[C@]([C@]([C@]2([C@@]1(C(=O)C)[H])[H])(CC(=O)O)[H])(C)[H])[H])(CCCC(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.915629