1.0 2010-04-08 22:05:40 UTC 2019-11-26 02:58:31 UTC FDB003143 3,4-Dihydroxyphenylacetone Component of wood smokes, present in smoked meats. Metabolite of 2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid <ht>BDS26-B</ht> and N,a-Dimethyl-3,4-(methylenedioxy)phenethylamine <ht>NCZ31-D</ht>. 3,4-Dihydroxyphenylacetone is found in animal foods. 1-(3,4-Dihydroxyphenyl)-2-propanone 2-Propanone, 1-(3,4-dihydroxyphenyl)- 3,4-Dihydroxyphenylacetone C9H10O3 166.1739 166.062994186 1-(3,4-dihydroxyphenyl)propan-2-one 1-(3,4-dihydroxyphenyl)propan-2-one 2503-44-8 CC(=O)CC1=CC(O)=C(O)C=C1 InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3 JQXBETDGCMQLMK-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Phenylpropanes Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Catechols Hydrocarbon derivatives Ketones Organic oxides 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Carbonyl group Catechol Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenylpropane logp 1.30 ALOGPS logs -1.57 ALOGPS solubility 4.46e+00 g/l ALOGPS logp 1.33 ChemAxon pka_strongest_acidic 9.27 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 1-(3,4-dihydroxyphenyl)propan-2-one ChemAxon average_mass 166.1739 ChemAxon mono_mass 166.062994186 ChemAxon smiles CC(=O)CC1=CC(O)=C(O)C=C1 ChemAxon formula C9H10O3 ChemAxon inchi InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3 ChemAxon inchikey JQXBETDGCMQLMK-UHFFFAOYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 44.88 ChemAxon polarizability 16.72 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20792 Specdb::CMs 42363 Specdb::CMs 167219 Specdb::MsIr 4097 Specdb::MsIr 4098 Specdb::MsIr 4099 Specdb::MsMs 53874 Specdb::MsMs 53875 Specdb::MsMs 53876 Specdb::MsMs 164883 Specdb::MsMs 164884 Specdb::MsMs 164885 Specdb::MsMs 2265765 Specdb::MsMs 2265766 Specdb::MsMs 2265767 Specdb::MsMs 3076758 Specdb::MsMs 3076759 Specdb::MsMs 3076760 Specdb::NmrOneD 162529 Specdb::NmrOneD 162530 Specdb::NmrOneD 162531 Specdb::NmrOneD 162532 Specdb::NmrOneD 162533 Specdb::NmrOneD 162534 Specdb::NmrOneD 162535 Specdb::NmrOneD 162536 Specdb::NmrOneD 162537 Specdb::NmrOneD 162538 Specdb::NmrOneD 162539 Specdb::NmrOneD 162540 Specdb::NmrOneD 162541 Specdb::NmrOneD 162542 Specdb::NmrOneD 162543 Specdb::NmrOneD 162544 Specdb::NmrOneD 162545 Specdb::NmrOneD 162546 Specdb::NmrOneD 162547 Specdb::NmrOneD 162548 HMDB31132 #<Reference:0x000055ce32773458>