1.0 2010-04-08 22:06:25 UTC 2025-11-18 22:57:40 UTC FDB004839 Isobutyl-2-methylbutyrate Isobutyl-2-methylbutyrate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, isobutyl-2-methylbutyrate is considered to be a fatty ester lipid molecule. Isobutyl-2-methylbutyrate is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isobutyl-2-methylbutyrate can be found in roman camomile and spearmint, which makes isobutyl-2-methylbutyrate a potential biomarker for the consumption of these food products. 2-Methyl-1-propyl 2-methylbutyrate 2-methylbutanoic acid 2-methyl propyl ester 2-Methylpropyl 2-methylbutanoate Butanoic acid, 2-methyl-, 2-methylpropyl ester Butyric acid, 2-methyl-, isobutyl ester Isobutyl 2-methyIbutyrate Isobutyl 2-methylbutanoate Isobutyl 2-methylbutyrate C9H18O2 158.238 158.13067982 2-methylpropyl 2-methylbutanoate 2-methylpropyl 2-methylbutanoate CCC(C)C(=O)OCC(C)C InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3 NWZQCEQAPBRMFX-UHFFFAOYSA-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 Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Wax monoesters logp 2.99 ALOGPS logs -2.19 ALOGPS solubility 1.02e+00 g/l ALOGPS logp 2.85 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 2-methylpropyl 2-methylbutanoate ChemAxon average_mass 158.238 ChemAxon mono_mass 158.13067982 ChemAxon smiles CCC(C)C(=O)OCC(C)C ChemAxon formula C9H18O2 ChemAxon inchi InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3 ChemAxon inchikey NWZQCEQAPBRMFX-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 44.96 ChemAxon polarizability 18.91 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 109482 Specdb::MsMs 109483 Specdb::MsMs 109484 Specdb::MsMs 176931 Specdb::MsMs 176932 Specdb::MsMs 176933 Specdb::MsMs 3601046 Specdb::MsMs 3601047 Specdb::MsMs 3601048 Specdb::MsMs 3601049 Specdb::MsMs 3601050 Specdb::MsMs 3601051 Roman camomile Type 1 specific Chamaemelum nobile 99037 Spearmint Type 1 specific Mentha spicata 29719