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Tricapryl trimellitate

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

Tricapryl trimellitate
SpectraBase Compound ID GkKDPFzvYoH
InChI InChI=1S/C33H54O6/c1-25(2)16-10-7-13-21-37-31(34)28-19-20-29(32(35)38-22-14-8-11-17-26(3)4)30(24-28)33(36)39-23-15-9-12-18-27(5)6/h19-20,24-27H,7-18,21-23H2,1-6H3
InChIKey WDRCVXGINNJWPH-UHFFFAOYSA-N
Mol Weight 546.8 g/mol
Molecular Formula C33H54O6
Exact Mass 546.392039 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3zEVEPyt2G5
Name Tricapryl trimellitate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 546.392039453 u
Formula C33H54O6
InChI InChI=1S/C33H54O6/c1-25(2)16-10-7-13-21-37-31(34)28-19-20-29(32(35)38-22-14-8-11-17-26(3)4)30(24-28)33(36)39-23-15-9-12-18-27(5)6/h19-20,24-27H,7-18,21-23H2,1-6H3
InChIKey WDRCVXGINNJWPH-UHFFFAOYSA-N
Molecular Weight 546.789 g/mol
SMILES C=1C(=C(C=C(C1)C(OCCCCCC(C)C)=O)C(OCCCCCC(C)C)=O)C(OCCCCCC(C)C)=O