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Hexanoic acid, 3,5,5-trimethyl-, isopropyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Hexanoic acid, 3,5,5-trimethyl-, isopropyl ester
SpectraBase Compound ID AgZQuqCJOBY
InChI InChI=1S/C12H24O2/c1-9(2)14-11(13)7-10(3)8-12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKey DPRDCWLARMPWSR-UHFFFAOYSA-N
Mol Weight 200.32 g/mol
Molecular Formula C12H24O2
Exact Mass 200.17763 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6EHCtb3tiIZ
Name Hexanoic acid, 3,5,5-trimethyl-, isopropyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 200.177630011 u
Formula C12H24O2
InChI InChI=1S/C12H24O2/c1-9(2)14-11(13)7-10(3)8-12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKey DPRDCWLARMPWSR-UHFFFAOYSA-N
Molecular Weight 200.322 g/mol
SMILES C(CC(OC(C)C)=O)(CC(C)(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.969795