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Trihexanoin

View entire compound with spectra: 3 NMR, 2 FTIR, 1 Raman, and 5 MS (GC)

Trihexanoin
SpectraBase Compound ID FpiZIiHKv5L
InChI InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
InChIKey MAYCICSNZYXLHB-UHFFFAOYSA-N
Mol Weight 386.5 g/mol
Molecular Formula C21H38O6
Exact Mass 386.266839 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 1huMRiHt1Tb
Name Trihexanoin
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 386.266838938 u
Formula C21H38O6
InChI InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
InChIKey MAYCICSNZYXLHB-UHFFFAOYSA-N
Molecular Weight 386.529 g/mol
SMILES CCCCCC(OCC(OC(CCCCC)=O)COC(CCCCC)=O)=O
Spectrum/Structure Validation Score (Raman) 0.945098