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Pimelic acid, octadecyl 2,4,4-trimethylpentyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, octadecyl 2,4,4-trimethylpentyl ester
SpectraBase Compound ID 3ivJbi7ox7E
InChI InChI=1S/C33H64O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36-31(34)25-22-21-23-26-32(35)37-29-30(2)28-33(3,4)5/h30H,6-29H2,1-5H3
InChIKey MILMIVMILNAGHA-UHFFFAOYSA-N
Mol Weight 524.9 g/mol
Molecular Formula C33H64O4
Exact Mass 524.480461 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IzeAx2xJqI1
Name Pimelic acid, octadecyl 2,4,4-trimethylpentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 524.480460537 u
Formula C33H64O4
InChI InChI=1S/C33H64O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36-31(34)25-22-21-23-26-32(35)37-29-30(2)28-33(3,4)5/h30H,6-29H2,1-5H3
InChIKey MILMIVMILNAGHA-UHFFFAOYSA-N
Molecular Weight 524.871 g/mol
SMILES C(OCC(C)CC(C)(C)C)(=O)CCCCCC(OCCCCCCCCCCCCCCCCCC)=O