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Phthalic acid, 3,5-dinitrobenzyl propyl ester
SpectraBase Compound ID 2GsM1FdMkgj
InChI InChI=1S/C18H16N2O8/c1-2-7-27-17(21)15-5-3-4-6-16(15)18(22)28-11-12-8-13(19(23)24)10-14(9-12)20(25)26/h3-6,8-10H,2,7,11H2,1H3
InChIKey BDOZAFAQBITJKJ-UHFFFAOYSA-N
Mol Weight 388.33 g/mol
Molecular Formula C18H16N2O8
Exact Mass 388.090665 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8TapSD0orwz
Name Phthalic acid, 3,5-dinitrobenzyl propyl ester
Comments Computed using SmartSpectra Model v1.42
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Exact Mass 388.090665475 u
Formula C18H16N2O8
InChI InChI=1S/C18H16N2O8/c1-2-7-27-17(21)15-5-3-4-6-16(15)18(22)28-11-12-8-13(19(23)24)10-14(9-12)20(25)26/h3-6,8-10H,2,7,11H2,1H3
InChIKey BDOZAFAQBITJKJ-UHFFFAOYSA-N
Molecular Weight 388.332 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC=1C=C(C=C(N(=O)=O)C1)N(=O)=O)C(=O)OCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.871784