1.0 2010-04-08 22:06:29 UTC 2025-11-18 22:57:59 UTC FDB005000 4-(3-Methyl-2-butenoxy)-acetophenone 4-(3-methyl-2-butenoxy)-acetophenone is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 4-(3-methyl-2-butenoxy)-acetophenone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4-(3-methyl-2-butenoxy)-acetophenone can be found in lemon, which makes 4-(3-methyl-2-butenoxy)-acetophenone a potential biomarker for the consumption of this food product. C13H16O2 204.2649 204.115029756 1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one 1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanone CC(C)=CCOC1=CC=C(C=C1)C(C)=O InChI=1S/C13H16O2/c1-10(2)8-9-15-13-6-4-12(5-7-13)11(3)14/h4-8H,9H2,1-3H3 XOZOYJQWZNNARY-UHFFFAOYSA-N belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Alkyl-phenylketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic homomonocyclic compounds Acetophenones Alkyl aryl ethers Aryl alkyl ketones Benzoyl derivatives Hydrocarbon derivatives Organic oxides Phenol ethers Phenoxy compounds Acetophenone Alkyl aryl ether Alkyl-phenylketone Aromatic homomonocyclic compound Aryl alkyl ketone Benzenoid Benzoyl Ether Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Phenol ether Phenoxy compound logp 3.02 ALOGPS logs -3.31 ALOGPS solubility 1.01e-01 g/l ALOGPS logp 2.73 ChemAxon pka_strongest_acidic 16.27 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one ChemAxon average_mass 204.2649 ChemAxon mono_mass 204.115029756 ChemAxon smiles CC(C)=CCOC1=CC=C(C=C1)C(C)=O ChemAxon formula C13H16O2 ChemAxon inchi InChI=1S/C13H16O2/c1-10(2)8-9-15-13-6-4-12(5-7-13)11(3)14/h4-8H,9H2,1-3H3 ChemAxon inchikey XOZOYJQWZNNARY-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 62.04 ChemAxon polarizability 23.58 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 45696 Specdb::MsMs 45697 Specdb::MsMs 45698 Specdb::MsMs 151797 Specdb::MsMs 151798 Specdb::MsMs 151799 Specdb::MsMs 3601238 Specdb::MsMs 3601239 Specdb::MsMs 3601240 Specdb::MsMs 3601241 Specdb::MsMs 3601242 Specdb::MsMs 3601243 Lemon Type 1 specific Citrus limon 2708