1.0 2010-04-08 22:06:31 UTC 2025-11-18 22:58:14 UTC FDB005088 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone is a member of the class of compounds known as phenol ethers. Phenol ethers are aromatic compounds containing an ether group substituted with a benzene ring. 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone can be found in sweet orange, which makes 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone a potential biomarker for the consumption of this food product. C13H15NO3 233.2631 233.105193351 (2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one (2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanone CC(C)=CCOC1=CC=C(C=C1)C(=O)\C=N\O InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(4-6-12)13(15)9-14-16/h3-7,9,16H,8H2,1-2H3/b14-9+ DIKOBVULVNJCCO-NTEUORMPSA-N belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers Organic compounds Benzenoids Phenol ethers Aromatic homomonocyclic compounds Aldoximes Alkyl aryl ethers Aryl ketones Benzoyl derivatives Hydrocarbon derivatives Organic oxides Organopnictogen compounds Phenoxy compounds Aldoxime Alkyl aryl ether Aromatic homomonocyclic compound Aryl ketone Benzoyl Ether Hydrocarbon derivative Ketone Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxime Phenol ether Phenoxy compound logp 2.16 ALOGPS logs -3.44 ALOGPS solubility 8.47e-02 g/l ALOGPS logp 2.83 ChemAxon pka_strongest_acidic 6.56 ChemAxon pka_strongest_basic -0.92 ChemAxon iupac (2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one ChemAxon average_mass 233.2631 ChemAxon mono_mass 233.105193351 ChemAxon smiles CC(C)=CCOC1=CC=C(C=C1)C(=O)\C=N\O ChemAxon formula C13H15NO3 ChemAxon inchi InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(4-6-12)13(15)9-14-16/h3-7,9,16H,8H2,1-2H3/b14-9+ ChemAxon inchikey DIKOBVULVNJCCO-NTEUORMPSA-N ChemAxon polar_surface_area 58.89 ChemAxon refractivity 66.72 ChemAxon polarizability 25.51 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 99675 Specdb::MsMs 99676 Specdb::MsMs 99677 Specdb::MsMs 164847 Specdb::MsMs 164848 Specdb::MsMs 164849 Specdb::MsMs 3601361 Specdb::MsMs 3601362 Specdb::MsMs 3601363 Specdb::MsMs 3601364 Specdb::MsMs 3601365 Specdb::MsMs 3601366 Sweet orange Type 1 specific Citrus sinensis 2711 4.8 4.8 4.8 mg/100 g