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Pimelic acid, 4-methyl-2-pentyl 3-nitrophenyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 4-methyl-2-pentyl 3-nitrophenyl ester
SpectraBase Compound ID Cr4KOJDAd8C
InChI InChI=1S/C19H27NO6/c1-14(2)12-15(3)25-18(21)10-5-4-6-11-19(22)26-17-9-7-8-16(13-17)20(23)24/h7-9,13-15H,4-6,10-12H2,1-3H3
InChIKey FBJAVPKJLAJDDZ-UHFFFAOYSA-N
Mol Weight 365.43 g/mol
Molecular Formula C19H27NO6
Exact Mass 365.183838 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CxgSRk5uFTH
Name Pimelic acid, 4-methyl-2-pentyl 3-nitrophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 365.183837587 u
Formula C19H27NO6
InChI InChI=1S/C19H27NO6/c1-14(2)12-15(3)25-18(21)10-5-4-6-11-19(22)26-17-9-7-8-16(13-17)20(23)24/h7-9,13-15H,4-6,10-12H2,1-3H3
InChIKey FBJAVPKJLAJDDZ-UHFFFAOYSA-N
Molecular Weight 365.426 g/mol
SMILES C(OC1=CC(=CC=C1)N(=O)=O)(=O)CCCCCC(OC(CC(C)C)C)=O