1.0 2011-10-02 06:38:02 UTC 2025-11-19 02:59:05 UTC FDB029787 Musk Xylene Flavouring compound [Superscent] C12H15N3O6 297.264 297.096085227 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene musk xylene 81-15-2 CC1=C(C(=C(C(C)=C1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3 XMWRWTSZNLOZFN-UHFFFAOYSA-N belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Nitrobenzenes Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Aromatic homomonocyclic compounds Hydrocarbon derivatives Nitroaromatic compounds Nitrotoluenes Organic oxides Organic oxoazanium compounds Organonitrogen compounds Organopnictogen compounds Phenylpropanes Propargyl-type 1,3-dipolar organic compounds m-Xylenes Allyl-type 1,3-dipolar organic compound Aromatic homomonocyclic compound C-nitro compound Hydrocarbon derivative M-xylene Nitroaromatic compound Nitrobenzene Nitrotoluene Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organonitrogen compound Organopnictogen compound Phenylpropane Propargyl-type 1,3-dipolar organic compound Xylene C-nitro compound logp 3.02 ALOGPS logs -4.86 ALOGPS solubility 4.09e-03 g/l ALOGPS logp 4.37 ChemAxon iupac 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene ChemAxon average_mass 297.264 ChemAxon mono_mass 297.096085227 ChemAxon smiles CC1=C(C(=C(C(C)=C1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O ChemAxon formula C12H15N3O6 ChemAxon inchi InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3 ChemAxon inchikey XMWRWTSZNLOZFN-UHFFFAOYSA-N ChemAxon polar_surface_area 137.46 ChemAxon refractivity 76.78 ChemAxon polarizability 27.18 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 12 Specdb::CMs 109820 Specdb::CMs 122675 Specdb::MsMs 99156 Specdb::MsMs 99157 Specdb::MsMs 99158 Specdb::MsMs 164253 Specdb::MsMs 164254 Specdb::MsMs 164255 musky