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Pimelic acid, decyl phenethyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, decyl phenethyl ester
SpectraBase Compound ID BAWR7PlGJNQ
InChI InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-15-21-28-24(26)18-13-10-14-19-25(27)29-22-20-23-16-11-9-12-17-23/h9,11-12,16-17H,2-8,10,13-15,18-22H2,1H3
InChIKey BAKQCOUZAZOLOA-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3DoCrlLi6TV
Name Pimelic acid, decyl phenethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-15-21-28-24(26)18-13-10-14-19-25(27)29-22-20-23-16-11-9-12-17-23/h9,11-12,16-17H,2-8,10,13-15,18-22H2,1H3
InChIKey BAKQCOUZAZOLOA-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(OCCC1=CC=CC=C1)(=O)CCCCCC(OCCCCCCCCCC)=O