1.0 2010-04-08 22:14:41 UTC 2019-11-26 03:18:07 UTC FDB019935 Isoamyl butyrate Present 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 butanoate 3-methylbutyl butanoate 3-Methylbutyl butyrate Butanoic acid, 3-methylbutyl ester Butyric acid isoamylester Butyric acid, isopentyl ester Isoamyl butanoate Isoamyl butylate Isoamyl butyrate Isoamyl-n-butyrate Isopentyl alcohol, butyrate Isopentyl butanoate Isopentyl butyrate Isopentyl-n-butyrate C9H18O2 158.238 158.13067982 3-methylbutyl butanoate isopentyl butanoate 106-27-4 CCCC(=O)OCCC(C)C InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3 PQLMXFQTAMDXIZ-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 butyrate ester Liquid logp 3.00 ALOGPS logs -2.43 ALOGPS solubility 5.85e-01 g/l ALOGPS melting_point -73.2 oC logp 2.68 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-methylbutyl butanoate ChemAxon average_mass 158.238 ChemAxon mono_mass 158.13067982 ChemAxon smiles CCCC(=O)OCCC(C)C ChemAxon formula C9H18O2 ChemAxon inchi InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3 ChemAxon inchikey PQLMXFQTAMDXIZ-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 45.06 ChemAxon polarizability 19.15 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 61 Specdb::CMs 15317 Specdb::CMs 27267 Specdb::CMs 28361 Specdb::CMs 28971 Specdb::CMs 102079 Specdb::CMs 102080 Specdb::CMs 102081 Specdb::CMs 157236 Specdb::NmrOneD 2087 Specdb::NmrOneD 2781 Specdb::MsIr 8802 Specdb::MsIr 8803 Specdb::MsMs 75003 Specdb::MsMs 75004 Specdb::MsMs 75005 Specdb::MsMs 134547 Specdb::MsMs 134548 Specdb::MsMs 134549 Specdb::MsMs 2356425 Specdb::MsMs 2356426 Specdb::MsMs 2356427 Specdb::MsMs 2609213 Specdb::MsMs 2609214 Specdb::MsMs 2609215 HMDB40221 #<Reference:0x000055ce32852f90> Alcoholic beverages Unknown generic Apple Type 1 specific Malus pumila 283210 Blackcurrant Type 1 specific Ribes nigrum 78511 Fats and oils Unknown generic Fruits Unknown generic Roman camomile Type 1 specific Chamaemelum nobile 99037 apricot banana fruity green hop_oil melon papaya pear tropica whiskey