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Sebacic acid, 2-ethylphenyl heptyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2-ethylphenyl heptyl ester
SpectraBase Compound ID BG1N2pyGDDX
InChI InChI=1S/C25H40O4/c1-3-5-6-11-16-21-28-24(26)19-12-9-7-8-10-13-20-25(27)29-23-18-15-14-17-22(23)4-2/h14-15,17-18H,3-13,16,19-21H2,1-2H3
InChIKey JESRWRVFNFLBLA-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 48siElmXkGm
Name Sebacic acid, 2-ethylphenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-3-5-6-11-16-21-28-24(26)19-12-9-7-8-10-13-20-25(27)29-23-18-15-14-17-22(23)4-2/h14-15,17-18H,3-13,16,19-21H2,1-2H3
InChIKey JESRWRVFNFLBLA-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(C(OC=1C(CC)=CC=CC1)=O)CCCCCCCC(OCCCCCCC)=O