1.0 2010-04-08 22:04:41 UTC 2019-11-26 02:55:18 UTC FDB000736 3-Methyl-2-butenoic acid Flavouring ingredient Senecioic acid appears in the urine of patients with 3-Methylcrotonic aciduria, which is a disorder characterised by urine that contains increased amounts of 3-methylcrotonic acid (Senecioic acid). It is caused by defects in a biotin-dependent reaction that forms 3-methylglutaconic acid. (CH3)2C=CHCOOH &beta;-methylcrotonic acid &beta;,&beta;-dimethacrylic acid &beta;,&beta;-dimethylacrylic acid 2-Butenoic acid, 3-methyl- 3-Methyl-2-butenoate 3-methyl-buten-2-oic-acid 3-methyl-crotonate 3-methyl-Crotonic acid 3-methylbut-2-enoate 3-methylbut-2-enoic acid 3-Methylcrotonate 3-Methylcrotonic acid 3-Methylcrotonic acid, 8CI 3,3-Dimethylacrylate 3,3-Dimethylacrylic acid B-methylcrotonate B-methylcrotonic acid b,b-Dimethacrylate b,b-Dimethacrylic acid B,b-dimethylacrylate B,b-dimethylacrylic acid Beta-methylcrotonate Beta-methylcrotonic acid Beta-methylcrotonic acid; Beta,beta-dimethacrylate Beta,beta-dimethacrylic acid Beta,beta-dimethyl acrylic acid Beta,beta-dimethylacrylate Beta,beta-dimethylacrylic acid Crotonic acid, 3-methyl- FEMA 3187 Isopropylideneacetic acid Senecate Senecic acid Senecioate Senecioic acid β-methylcrotonate β-methylcrotonic acid β,β-dimethacrylate β,β-dimethacrylic acid β,β-dimethylacrylate β,β-dimethylacrylic acid C5H8O2 100.1158 100.0524295 3-methylbut-2-enoic acid β,β-dimethacrylate 541-47-9 CC(C)=CC(O)=O InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) YYPNJNDODFVZLE-UHFFFAOYSA-N belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Methyl-branched fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Unsaturated fatty acids Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Unsaturated fatty acid Branched fatty acids alpha,beta-unsaturated monocarboxylic acid methyl-branched fatty acid monounsaturated fatty acid short-chain fatty acid Solid logp 0.79 ALOGPS logs -0.15 ALOGPS solubility 7.11e+01 g/l ALOGPS melting_point Mp 70° logp 1.16 ChemAxon pka_strongest_acidic 5.02 ChemAxon iupac 3-methylbut-2-enoic acid ChemAxon average_mass 100.1158 ChemAxon mono_mass 100.0524295 ChemAxon smiles CC(C)=CC(O)=O ChemAxon formula C5H8O2 ChemAxon inchi InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) ChemAxon inchikey YYPNJNDODFVZLE-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 27.25 ChemAxon polarizability 10.25 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 1400 Specdb::NmrTwoD 1344 Specdb::MsMs 728 Specdb::MsMs 729 Specdb::MsMs 730 Specdb::MsMs 302353 Specdb::MsMs 302354 Specdb::MsMs 302355 Specdb::MsMs 345064 Specdb::MsMs 345065 Specdb::MsMs 345066 Specdb::MsMs 2753806 Specdb::MsMs 2753807 Specdb::MsMs 2753808 Specdb::MsMs 2951106 Specdb::MsMs 2951107 Specdb::MsMs 2951108 Specdb::CMs 16445 Specdb::CMs 37581 Specdb::CMs 171684 Specdb::CMs 1064545 Specdb::MsIr 578 Specdb::MsIr 579 Specdb::MsIr 580 HMDB00509 37127 #<Reference:0x000055ce2ca6e078> #<Reference:0x000055ce2ca6dda8> #<Reference:0x000055ce2ca6dba0> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Blackberry Type 1 specific Rubus Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Evergreen blackberry Type 1 specific Rubus laciniatus Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 alcohol dairy green phenolic