1.02010-04-08 22:14:41 UTC2019-11-26 03:18:07 UTCFDB019935Isoamyl butyratePresent in fruit aromas, e.g. apricot, melon, mango etcand is) also present in wines, eucalyptus oil and coconut oil. It is used in fruit flavours. Isoamyl butyrate is found in many foods, some of which are fats and oils, fruits, apple, and roman camomile.3-Methyl-1-butyl butanoate3-methylbutyl butanoate3-Methylbutyl butyrateButanoic acid, 3-methylbutyl esterButyric acid isoamylesterButyric acid, isopentyl esterIsoamyl butanoateIsoamyl butylateIsoamyl butyrateIsoamyl-n-butyrateIsopentyl alcohol, butyrateIsopentyl butanoateIsopentyl butyrateIsopentyl-n-butyrateC9H18O2158.238158.130679823-methylbutyl butanoateisopentyl butanoate106-27-4CCCC(=O)OCCC(C)CInChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3PQLMXFQTAMDXIZ-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 estersOrganic compoundsLipids and lipid-like moleculesFatty AcylsFatty acid estersAliphatic acyclic compoundsCarbonyl compoundsCarboxylic acid estersHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesAliphatic acyclic compoundCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterFatty acid esterHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundWax monoestersbutyrate esterLiquidlogp3.00logs-2.43solubility5.85e-01 g/lmelting_point-73.2 oClogp2.68pka_strongest_basic-7iupac3-methylbutyl butanoateaverage_mass158.238mono_mass158.13067982smilesCCCC(=O)OCCC(C)CformulaC9H18O2inchiInChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3inchikeyPQLMXFQTAMDXIZ-UHFFFAOYSA-Npolar_surface_area26.3refractivity45.06polarizability19.15rotatable_bond_count6acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr8802Specdb::MsIr8803Specdb::NmrOneD2087Specdb::NmrOneD2781Specdb::EiMs61Specdb::CMs15317Specdb::CMs27267Specdb::CMs28361Specdb::CMs28971Specdb::CMs102079Specdb::CMs102080Specdb::CMs102081Specdb::CMs157236Specdb::MsMs75003Specdb::MsMs75004Specdb::MsMs75005Specdb::MsMs134547Specdb::MsMs134548Specdb::MsMs134549Specdb::MsMs2356425Specdb::MsMs2356426Specdb::MsMs2356427Specdb::MsMs2609213Specdb::MsMs2609214Specdb::MsMs2609215HMDB40221#<Reference:0x0000555676452fa0>Alcoholic beveragesUnknowngenericAppleType 1specificMalus pumila283210BlackcurrantType 1specificRibes nigrum78511Fats and oilsUnknowngenericFruitsUnknowngenericRoman camomileType 1specificChamaemelum nobile99037apricotbananafruitygreenhop_oilmelonpapayapeartropicawhiskey