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Pimelic acid, phenethyl tridecyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, phenethyl tridecyl ester
SpectraBase Compound ID IPSD4MiWeIS
InChI InChI=1S/C28H46O4/c1-2-3-4-5-6-7-8-9-10-11-18-24-31-27(29)21-16-13-17-22-28(30)32-25-23-26-19-14-12-15-20-26/h12,14-15,19-20H,2-11,13,16-18,21-25H2,1H3
InChIKey GPPDKHQALYGKEM-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 Gj2AWHQZtwz
Name Pimelic acid, phenethyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-2-3-4-5-6-7-8-9-10-11-18-24-31-27(29)21-16-13-17-22-28(30)32-25-23-26-19-14-12-15-20-26/h12,14-15,19-20H,2-11,13,16-18,21-25H2,1H3
InChIKey GPPDKHQALYGKEM-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C(OCCC1=CC=CC=C1)(=O)CCCCCC(OCCCCCCCCCCCCC)=O