1.0 2010-04-08 22:05:31 UTC 2020-02-24 19:10:37 UTC FDB002772 6-Acetyl-2,2-dimethyl-2H-1-benzopyran Constituent of Helianthus annuus (sunflower). 6-Acetyl-2,2-dimethyl-2H-1-benzopyran is found in sunflower and fats and oils. 1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethanone, 9CI 1-(2,2-dimethyl-2H-chromen-6-yl)ethanone 1-(2,2-Dimethylchromen-6-yl)ethan-1-one 6-Acetyl-2,2-dimethyl-3-chromene Demethoxyencecalin Desmethoxyencecalin C13H14O2 202.2491 202.099379692 1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one 1-(2,2-dimethylchromen-6-yl)ethanone 19013-07-1 CC(=O)C1=CC2=C(OC(C)(C)C=C2)C=C1 InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3 ZAJTXVHECZCXLH-UHFFFAOYSA-N belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 2,2-dimethyl-1-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds Acetophenones Alkyl aryl ethers Aryl alkyl ketones Hydrocarbon derivatives Organic oxides Oxacyclic compounds 2,2-dimethyl-1-benzopyran Acetophenone Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 3.09 ALOGPS logs -3.54 ALOGPS solubility 5.81e-02 g/l ALOGPS logp 2.43 ChemAxon pka_strongest_acidic 16.24 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one ChemAxon average_mass 202.2491 ChemAxon mono_mass 202.099379692 ChemAxon smiles CC(=O)C1=CC2=C(OC(C)(C)C=C2)C=C1 ChemAxon formula C13H14O2 ChemAxon inchi InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3 ChemAxon inchikey ZAJTXVHECZCXLH-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 60.85 ChemAxon polarizability 22.56 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14549 Specdb::CMs 133894 Specdb::CMs 141628 Specdb::MsIr 3984 Specdb::MsIr 3985 Specdb::MsMs 97053 Specdb::MsMs 97054 Specdb::MsMs 97055 Specdb::MsMs 161694 Specdb::MsMs 161695 Specdb::MsMs 161696 Specdb::MsMs 2311319 Specdb::MsMs 2311320 Specdb::MsMs 2311321 Specdb::MsMs 2651789 Specdb::MsMs 2651790 Specdb::MsMs 2651791 HMDB30816 #<Reference:0x000055ce3301f570> Fats and oils Unknown generic Sunflower Type 1 specific Helianthus annuus 4232 1.0 1.0 1.0 mg/100 g