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Phthalic acid, 3-methyl-4-nitrobenzyl octyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 3-methyl-4-nitrobenzyl octyl ester
SpectraBase Compound ID DB2kmosrzLR
InChI InChI=1S/C24H29NO6/c1-3-4-5-6-7-10-15-30-23(26)20-11-8-9-12-21(20)24(27)31-17-19-13-14-22(25(28)29)18(2)16-19/h8-9,11-14,16H,3-7,10,15,17H2,1-2H3
InChIKey VLTNYRDRGZFJDL-UHFFFAOYSA-N
Mol Weight 427.5 g/mol
Molecular Formula C24H29NO6
Exact Mass 427.199488 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HvAAFXNse80
Name Phthalic acid, 3-methyl-4-nitrobenzyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 427.199487652 u
Formula C24H29NO6
InChI InChI=1S/C24H29NO6/c1-3-4-5-6-7-10-15-30-23(26)20-11-8-9-12-21(20)24(27)31-17-19-13-14-22(25(28)29)18(2)16-19/h8-9,11-14,16H,3-7,10,15,17H2,1-2H3
InChIKey VLTNYRDRGZFJDL-UHFFFAOYSA-N
Molecular Weight 427.497 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC=1C=CC(=C(C)C1)N(=O)=O)C(=O)OCCCCCCCC