1.0 2010-04-08 22:10:58 UTC 2019-11-26 03:09:16 UTC FDB013903 1-Phenyl-1,2-propanedione Present in coffee aroma. Flavouring ingredient. 1-Phenyl-1,2-propanedione is found in coffee and coffee products. 1-Phenyl-1,2-dioxopropane 1-Phenyl-1,2-propandione 1-Phenylpropane-1,2-dione 1,2-Propanedione, 1-phenyl- 3-Phenyl-2,3-propanedione Acetyl benzoyl Acetylbenzoyl Benzoyl methyl ketone Benzoylacetyl FEMA 3226 Methyl phenyl diketone Methyl phenyl glyoxal Methylphenylglyoxal Phenyl methyl diketone Phenylmethyldiketone Pyruvophenone C9H8O2 148.1586 148.0524295 1-phenylpropane-1,2-dione acetyl benzoyl 579-07-7 CC(=O)C(=O)C1=CC=CC=C1 InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 BVQVLAIMHVDZEL-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 Alpha-diketones Aryl ketones Benzoyl derivatives Hydrocarbon derivatives Organic oxides Alpha-diketone Aromatic homomonocyclic compound Aryl ketone Benzoyl Carbonyl group Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Phenylpropane a small molecule alpha-diketone aromatic ketone Liquid logp 0.94 ALOGPS logs -2.21 ALOGPS solubility 9.18e-01 g/l ALOGPS melting_point <20 oC logp 1.82 ChemAxon pka_strongest_acidic 16.92 ChemAxon pka_strongest_basic -8.1 ChemAxon iupac 1-phenylpropane-1,2-dione ChemAxon average_mass 148.1586 ChemAxon mono_mass 148.0524295 ChemAxon smiles CC(=O)C(=O)C1=CC=CC=C1 ChemAxon formula C9H8O2 ChemAxon inchi InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 ChemAxon inchikey BVQVLAIMHVDZEL-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 41.81 ChemAxon polarizability 15.23 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6881 Specdb::MsIr 6882 Specdb::CMs 23687 Specdb::CMs 29192 Specdb::CMs 101727 Specdb::CMs 146965 Specdb::MsMs 104412 Specdb::MsMs 104413 Specdb::MsMs 104414 Specdb::MsMs 170688 Specdb::MsMs 170689 Specdb::MsMs 170690 Specdb::MsMs 2697081 Specdb::MsMs 2697082 Specdb::MsMs 2697083 Specdb::MsMs 2981612 Specdb::MsMs 2981613 Specdb::MsMs 2981614 HMDB35243 #<Reference:0x000055ce31de54e0> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 buttery honey pepper plastic