1.02010-04-08 22:06:24 UTC2019-11-26 03:00:14 UTCFDB0048163-Methylbutyl angelate3-methylbutyl angelate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 3-methylbutyl angelate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-methylbutyl angelate is a chamomile, floral, and fruity tasting compound found in roman camomile, which makes 3-methylbutyl angelate a potential biomarker for the consumption of this food product. Isoamyl angelateC10H18O2170.252170.130679823-methylbutyl (2Z)-2-methylbut-2-enoate3-methylbutyl (2Z)-2-methylbut-2-enoate10482-55-0[H]\C(C)=C(/C)C(=O)OCCC(C)CInChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-ZARFDQHJMNVNLE-UITAMQMPSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.Fatty acid estersOrganic compoundsLipids and lipid-like moleculesFatty AcylsFatty acid estersAliphatic acyclic compoundsCarbonyl compoundsEnoate estersHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesAliphatic acyclic compoundAlpha,beta-unsaturated carboxylic esterCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterEnoate esterFatty acid esterHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundlogp3.44logs-2.42solubility6.48e-01 g/llogp3.31pka_strongest_basic-6.8iupac3-methylbutyl (2Z)-2-methylbut-2-enoateaverage_mass170.252mono_mass170.13067982smiles[H]\C(C)=C(/C)C(=O)OCCC(C)CformulaC10H18O2inchiInChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-inchikeyZARFDQHJMNVNLE-UITAMQMPSA-Npolar_surface_area26.3refractivity50.51polarizability20.52rotatable_bond_count5acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsMs127152Specdb::MsMs127153Specdb::MsMs127154Specdb::MsMs3600998Specdb::MsMs3600999Specdb::MsMs3601000Specdb::MsMs68982Specdb::MsMs68983Specdb::MsMs68984Specdb::MsMs3600995Specdb::MsMs3600996Specdb::MsMs3600997Roman camomileType 1specificChamaemelum nobile99037chamomilefloralfruity