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Pimelic acid, 2,5-dimethylphenyl dodecyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 2,5-dimethylphenyl dodecyl ester
SpectraBase Compound ID IPyOjb87xqw
InChI InChI=1S/C27H44O4/c1-4-5-6-7-8-9-10-11-12-16-21-30-26(28)17-14-13-15-18-27(29)31-25-22-23(2)19-20-24(25)3/h19-20,22H,4-18,21H2,1-3H3
InChIKey PJSCNGUPDHNQQR-UHFFFAOYSA-N
Mol Weight 432.6 g/mol
Molecular Formula C27H44O4
Exact Mass 432.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JxBc1SVAj4V
Name Pimelic acid, 2,5-dimethylphenyl dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-4-5-6-7-8-9-10-11-12-16-21-30-26(28)17-14-13-15-18-27(29)31-25-22-23(2)19-20-24(25)3/h19-20,22H,4-18,21H2,1-3H3
InChIKey PJSCNGUPDHNQQR-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C(CCCC(OCCCCCCCCCCCC)=O)CC(OC=1C(C)=CC=C(C)C1)=O