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2,4,4-Trimethylpentyl 3,5,5-trimethylhexanoate

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

2,4,4-Trimethylpentyl 3,5,5-trimethylhexanoate
SpectraBase Compound ID 6UwBz9O5lAC
InChI InChI=1S/C17H34O2/c1-13(10-16(3,4)5)9-15(18)19-12-14(2)11-17(6,7)8/h13-14H,9-12H2,1-8H3
InChIKey FINRZAGSLZQHHT-UHFFFAOYSA-N
Mol Weight 270.5 g/mol
Molecular Formula C17H34O2
Exact Mass 270.25588 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EkOmkvEn8Av
Name 2,4,4-Trimethylpentyl 3,5,5-trimethylhexanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 270.255880333 u
Formula C17H34O2
InChI InChI=1S/C17H34O2/c1-13(10-16(3,4)5)9-15(18)19-12-14(2)11-17(6,7)8/h13-14H,9-12H2,1-8H3
InChIKey FINRZAGSLZQHHT-UHFFFAOYSA-N
Molecular Weight 270.457 g/mol
SMILES C(=O)(OCC(CC(C)(C)C)C)CC(CC(C)(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.856016