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Pimelic acid, 2,5-dimethylphenyl tridecyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 2,5-dimethylphenyl tridecyl ester
SpectraBase Compound ID 1vUhvsL97xf
InChI InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-17-22-31-27(29)18-15-14-16-19-28(30)32-26-23-24(2)20-21-25(26)3/h20-21,23H,4-19,22H2,1-3H3
InChIKey SZPBVNDODZSUEW-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KyXq4zyZSiB
Name Pimelic acid, 2,5-dimethylphenyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-17-22-31-27(29)18-15-14-16-19-28(30)32-26-23-24(2)20-21-25(26)3/h20-21,23H,4-19,22H2,1-3H3
InChIKey SZPBVNDODZSUEW-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C(CCCC(OCCCCCCCCCCCCC)=O)CC(OC=1C(C)=CC=C(C)C1)=O