1.0 2010-04-08 22:06:25 UTC 2025-11-18 22:57:38 UTC FDB004833 Butyl angelate Butyl angelate, also known as butyl angelic acid, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Butyl angelate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butyl angelate is a fruity, rose, and spicy tasting compound found in roman camomile, which makes butyl angelate a potential biomarker for the consumption of this food product. 2-Butenoic acid, 2-methyl-, butyl ester, (2Z)- 2-Butenoic acid, 2-methyl-, butyl ester, (Z)- Butyl (2Z)-2-methyl-2-butenoate Butyl 2-methylcrotonate (Z)- Butyl angelate N-butyl angelate C9H16O2 156.2221 156.115029756 butyl (2E)-2-methylbut-2-enoate butyl (2E)-2-methylbut-2-enoate 7785-64-0 CCCCOC(=O)C(\C)=C\C InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5+ RBGFLIOXJWFKKX-VMPITWQZSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty acid esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Carbonyl compounds Enoate esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 3.35 ALOGPS logs -2.23 ALOGPS solubility 9.16e-01 g/l ALOGPS logp 3.02 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac butyl (2E)-2-methylbut-2-enoate ChemAxon average_mass 156.2221 ChemAxon mono_mass 156.115029756 ChemAxon smiles CCCCOC(=O)C(\C)=C\C ChemAxon formula C9H16O2 ChemAxon inchi InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5+ ChemAxon inchikey RBGFLIOXJWFKKX-VMPITWQZSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 45.96 ChemAxon polarizability 18.75 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 107964 Specdb::MsMs 107965 Specdb::MsMs 107966 Specdb::MsMs 175068 Specdb::MsMs 175069 Specdb::MsMs 175070 Specdb::MsMs 3601028 Specdb::MsMs 3601029 Specdb::MsMs 3601030 Specdb::MsMs 3601031 Specdb::MsMs 3601032 Specdb::MsMs 3601033 Roman camomile Type 1 specific Chamaemelum nobile 99037 fruity rose spicy wine