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1-(3,4-Methylenedioxyphenyl)-1-nitropropane

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1-(3,4-Methylenedioxyphenyl)-1-nitropropane
SpectraBase Compound ID GO3Ybxbsobj
InChI InChI=1S/C10H11NO4/c1-2-8(11(12)13)7-3-4-9-10(5-7)15-6-14-9/h3-5,8H,2,6H2,1H3
InChIKey SCMIYZPNORJIBE-UHFFFAOYSA-N
Mol Weight 209.2 g/mol
Molecular Formula C10H11NO4
Exact Mass 209.068808 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EjNlZw2kKKU
Name 1-(3,4-Methylenedioxyphenyl)-1-nitropropane
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 209.068807834 u
Formula C10H11NO4
InChI InChI=1S/C10H11NO4/c1-2-8(11(12)13)7-3-4-9-10(5-7)15-6-14-9/h3-5,8H,2,6H2,1H3
InChIKey SCMIYZPNORJIBE-UHFFFAOYSA-N
Molecular Weight 209.201 g/mol
SMILES C(C=1C=C2C(=CC1)OCO2)([N+](=O)[O-])CC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.934855