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

View entire compound with spectra: 1 NMR

Pimelic acid, tridecyl 2,4,4-trimethylpentyl ester
SpectraBase Compound ID 3C4GUCwCJde
InChI InChI=1S/C28H54O4/c1-6-7-8-9-10-11-12-13-14-15-19-22-31-26(29)20-17-16-18-21-27(30)32-24-25(2)23-28(3,4)5/h25H,6-24H2,1-5H3
InChIKey XRAMJTCUCASWBJ-UHFFFAOYSA-N
Mol Weight 454.7 g/mol
Molecular Formula C28H54O4
Exact Mass 454.40221 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BuysjoJmtdZ
Name Pimelic acid, tridecyl 2,4,4-trimethylpentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 454.402210215 u
Formula C28H54O4
InChI InChI=1S/C28H54O4/c1-6-7-8-9-10-11-12-13-14-15-19-22-31-26(29)20-17-16-18-21-27(30)32-24-25(2)23-28(3,4)5/h25H,6-24H2,1-5H3
InChIKey XRAMJTCUCASWBJ-UHFFFAOYSA-N
Molecular Weight 454.736 g/mol
SMILES C(OCC(C)CC(C)(C)C)(=O)CCCCCC(OCCCCCCCCCCCCC)=O