1.0 2010-04-08 22:09:44 UTC 2019-11-26 03:05:09 UTC FDB011619 3-[(3-Methylbutyl)nitrosoamino]-2-butanone Isolated from mouldy corn of Linxian, China. 3-[(3-Methylbutyl)nitrosoamino]-2-butanone is found in cereals and cereal products. 2-Butanone, 3-((3-methylbutyl)nitrosoamino)- 2-Butanone, 3-((isopentyl)nitrosoamino)- 3-((3-Methylbutyl)nitrosoamino)-2-butanone 3-((Isopentyl)nitrosoamino)-2-butanone Mambna N-3-Methylbutyl-N-1-methyl acetonylnitrosamine N-3-Methylbutyl-N-1-methylacetonylnitrosamine N-Nitroso-N-(1-methyl-2-oxopropyl)-3-methyl-1-butanamine N-Nitroso-N-(1-methylacetonyl)-3-methylbutylamine C9H18N2O2 186.2514 186.13682783 3-[(3-methylbutyl)(nitroso)amino]butan-2-one 3-[(3-methylbutyl)(nitroso)amino]butan-2-one 71016-15-4 CC(C)CCN(N=O)C(C)C(C)=O InChI=1S/C9H18N2O2/c1-7(2)5-6-11(10-13)8(3)9(4)12/h7-8H,5-6H2,1-4H3 SJEKZTPKCBODER-UHFFFAOYSA-N belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O. Organic N-nitroso compounds Organic compounds Organic nitrogen compounds Organonitrogen compounds Organic nitroso compounds Aliphatic acyclic compounds Hydrocarbon derivatives Ketones Organic oxides Organopnictogen compounds Aliphatic acyclic compound Carbonyl group Hydrocarbon derivative Ketone Organic n-nitroso compound Organic oxide Organic oxygen compound Organooxygen compound Organopnictogen compound logp 1.64 ALOGPS logs -1.85 ALOGPS solubility 2.66e+00 g/l ALOGPS logp 2.03 ChemAxon pka_strongest_acidic 18.39 ChemAxon pka_strongest_basic 2.95 ChemAxon iupac 3-[(3-methylbutyl)(nitroso)amino]butan-2-one ChemAxon average_mass 186.2514 ChemAxon mono_mass 186.13682783 ChemAxon smiles CC(C)CCN(N=O)C(C)C(C)=O ChemAxon formula C9H18N2O2 ChemAxon inchi InChI=1S/C9H18N2O2/c1-7(2)5-6-11(10-13)8(3)9(4)12/h7-8H,5-6H2,1-4H3 ChemAxon inchikey SJEKZTPKCBODER-UHFFFAOYSA-N ChemAxon polar_surface_area 49.74 ChemAxon refractivity 52.6 ChemAxon polarizability 20.69 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13535 Specdb::CMs 155505 Specdb::MsIr 6145 Specdb::MsIr 6146 Specdb::MsMs 12353 Specdb::MsMs 12354 Specdb::MsMs 12355 Specdb::MsMs 19025 Specdb::MsMs 19026 Specdb::MsMs 19027 Specdb::MsMs 3048737 Specdb::MsMs 3048738 Specdb::MsMs 3048739 Specdb::MsMs 3118378 Specdb::MsMs 3118379 Specdb::MsMs 3118380 Specdb::NmrOneD 120558 Specdb::NmrOneD 120559 Specdb::NmrOneD 120560 Specdb::NmrOneD 120561 Specdb::NmrOneD 120562 Specdb::NmrOneD 120563 Specdb::NmrOneD 120564 Specdb::NmrOneD 120565 Specdb::NmrOneD 120566 Specdb::NmrOneD 120567 Specdb::NmrOneD 120568 Specdb::NmrOneD 120569 Specdb::NmrOneD 120570 Specdb::NmrOneD 120571 Specdb::NmrOneD 120572 Specdb::NmrOneD 120573 Specdb::NmrOneD 120574 Specdb::NmrOneD 120575 Specdb::NmrOneD 120576 Specdb::NmrOneD 120577 HMDB33553 #<Reference:0x000055ce33440fa0> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic