1.0 2010-04-08 22:12:25 UTC 2019-11-26 03:13:12 UTC FDB016415 4-Deoxyadhumulone Isolated from hops (Humulus lupulus). 4-Deoxyadhumulone is found in alcoholic beverages. 1-[2,4,6-Trihydroxy-3,5-bis(3-methyl-2-butenyl)phenyl]-2-methyl-1-butanone, 9CI C21H30O4 346.4605 346.214409448 2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one 2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one 4374-92-9 CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3 VXESUOYBWMDWCJ-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 Acylphloroglucinols and derivatives Aryl alkyl ketones Benzoyl derivatives Butyrophenones Hydrocarbon derivatives Organic oxides Phenylpropanes Polyols Vinylogous acids Acylphloroglucinol derivative Alkyl-phenylketone Aromatic homomonocyclic compound Aryl alkyl ketone Benzenetriol Benzenoid Benzoyl Butyrophenone Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Phenol Phenylpropane Phloroglucinol derivative Polyol Vinylogous acid logp 4.33 ALOGPS logs -3.82 ALOGPS solubility 5.24e-02 g/l ALOGPS logp 7.07 ChemAxon pka_strongest_acidic 7.64 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one ChemAxon average_mass 346.4605 ChemAxon mono_mass 346.214409448 ChemAxon smiles CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O ChemAxon formula C21H30O4 ChemAxon inchi InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3 ChemAxon inchikey VXESUOYBWMDWCJ-UHFFFAOYSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 104.69 ChemAxon polarizability 40.48 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15260 Specdb::CMs 45353 Specdb::CMs 147513 Specdb::MsMs 84090 Specdb::MsMs 84091 Specdb::MsMs 84092 Specdb::MsMs 145842 Specdb::MsMs 145843 Specdb::MsMs 145844 Specdb::MsMs 2782576 Specdb::MsMs 2782577 Specdb::MsMs 2782578 Specdb::MsMs 2926318 Specdb::MsMs 2926319 Specdb::MsMs 2926320 HMDB37378 #<Reference:0x000055ce31852348> Alcoholic beverages Unknown generic