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

View entire compound with spectra: 1 NMR

Pimelic acid, hexadecyl 2,4,4-trimethylpentyl ester
SpectraBase Compound ID nYEcz3WrhO
InChI InChI=1S/C31H60O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-34-29(32)23-20-19-21-24-30(33)35-27-28(2)26-31(3,4)5/h28H,6-27H2,1-5H3
InChIKey IGIISAASZGESIH-UHFFFAOYSA-N
Mol Weight 496.8 g/mol
Molecular Formula C31H60O4
Exact Mass 496.44916 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9x8MuEPcJbK
Name Pimelic acid, hexadecyl 2,4,4-trimethylpentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 496.449160408 u
Formula C31H60O4
InChI InChI=1S/C31H60O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-34-29(32)23-20-19-21-24-30(33)35-27-28(2)26-31(3,4)5/h28H,6-27H2,1-5H3
InChIKey IGIISAASZGESIH-UHFFFAOYSA-N
Molecular Weight 496.817 g/mol
SMILES C(OCC(C)CC(C)(C)C)(=O)CCCCCC(OCCCCCCCCCCCCCCCC)=O