1.0 2010-04-08 22:09:24 UTC 2019-11-26 03:04:25 UTC FDB010978 4-Methylumbelliferyl acetate Isolated from fenugreek (Trigonella foenum-graecum). 4-Methylumbelliferyl acetate is found in herbs and spices, green vegetables, and fenugreek. 4-Methyl-7-acetyloxy coumarin 4-Methylumbelliferyl acetate 4-Methylumbelliferyl acetic acid 7-(Acetyloxy)-4-methyl-2-benzopyrone 7-(Acetyloxy)-4-methyl-2H-1-benzopyran-2-one 7-Acetoxy-4-methyl-2H-1-benzopyran-2-one 7-Acetoxy-4-methylchromen-2-one 7-Acetoxy-4-methylcoumarin b-Methylumbelliferyl acetate b-Methylumbelliferyl acetic acid beta-Methylumbelliferyl acetate beta-Methylumbelliferyl acetic acid β-methylumbelliferyl acetate β-methylumbelliferyl acetic acid C12H10O4 218.2054 218.057908808 4-methyl-2-oxo-2H-chromen-7-yl acetate 4-methylumbelliferyl acetate 2747-05-9 CC(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1 InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3 HXVZGASCDAGAPS-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarins and derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans Benzenoids Carbonyl compounds Carboxylic acid esters Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Coumarin Heteroaromatic compound Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone a small molecule acetate ester logp 2.03 ALOGPS logs -2.97 ALOGPS solubility 2.36e-01 g/l ALOGPS melting_point Mp 153-154° (150-151°) logp 1.69 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac 4-methyl-2-oxo-2H-chromen-7-yl acetate ChemAxon average_mass 218.2054 ChemAxon mono_mass 218.057908808 ChemAxon smiles CC(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1 ChemAxon formula C12H10O4 ChemAxon inchi InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3 ChemAxon inchikey HXVZGASCDAGAPS-UHFFFAOYSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 56.96 ChemAxon polarizability 21.95 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20748 Specdb::CMs 26941 Specdb::CMs 101288 Specdb::CMs 149765 Specdb::MsMs 10988 Specdb::MsMs 10989 Specdb::MsMs 10990 Specdb::MsMs 17660 Specdb::MsMs 17661 Specdb::MsMs 17662 Specdb::MsMs 374122 Specdb::MsMs 2248521 Specdb::MsMs 2249873 Specdb::MsMs 2250558 Specdb::MsMs 2251814 Specdb::MsMs 2808188 Specdb::MsMs 2808189 Specdb::MsMs 2808190 Specdb::MsMs 2897988 Specdb::MsMs 2897989 Specdb::MsMs 2897990 HMDB32989 17763 #<Reference:0x000055ce32f5ab80> Fenugreek Type 1 specific Trigonella foenum-graecum 78534 Green vegetables Unknown generic Herbs and Spices Unknown generic Cocaine esterase O00748 CES2 Liver carboxylesterase 1 P23141 CES1 S-formylglutathione hydrolase P10768 ESD