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Sebacic acid, 3-methyl-4-nitrobenzyl propyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 3-methyl-4-nitrobenzyl propyl ester
SpectraBase Compound ID 1RDSwRnyUqY
InChI InChI=1S/C21H31NO6/c1-3-14-27-20(23)10-8-6-4-5-7-9-11-21(24)28-16-18-12-13-19(22(25)26)17(2)15-18/h12-13,15H,3-11,14,16H2,1-2H3
InChIKey ZYZMQEJCXOBIHP-UHFFFAOYSA-N
Mol Weight 393.48 g/mol
Molecular Formula C21H31NO6
Exact Mass 393.215138 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID E7f7a5Npc7g
Name Sebacic acid, 3-methyl-4-nitrobenzyl propyl ester
Comments Computed using HOSE algorithm
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Exact Mass 393.215137716 u
Formula C21H31NO6
InChI InChI=1S/C21H31NO6/c1-3-14-27-20(23)10-8-6-4-5-7-9-11-21(24)28-16-18-12-13-19(22(25)26)17(2)15-18/h12-13,15H,3-11,14,16H2,1-2H3
InChIKey ZYZMQEJCXOBIHP-UHFFFAOYSA-N
Molecular Weight 393.480 g/mol
SMILES C(CCCCCCC(OCCC)=O)CC(OCC1=CC(=C(C=C1)N(=O)=O)C)=O