1.0 2010-04-08 22:14:50 UTC 2019-11-26 03:18:34 UTC FDB020163 Isopropyl hexanoate Present in wine grapes, strawberry, starfruit (Averrhoa carambala), blue cheeses, gruyere de comte cheese and Parmesan cheese. Flavouring ingredient. Isopropyl hexanoate is found in milk and milk products and fruits. 1-Methylethyl hexanoate FEMA 2950 Hexanoic acid, 1-methylethyl ester Hexanoic acid, isopropyl ester Iso-propyl n-hexanoate Isopropyl caproate Isopropyl capronate Isopropyl hexanoate Isopropyl hexylate n-C5H11C(O)OCH(CH3)2 N-caproic acid isopropyl ester C9H18O2 158.238 158.13067982 propan-2-yl hexanoate isopropyl hexanoate 2311-46-8 CCCCCC(=O)OC(C)C InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3 JSHDAORXSNJOBA-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 3.40 ALOGPS logs -2.52 ALOGPS solubility 4.77e-01 g/l ALOGPS logp 2.73 ChemAxon pka_strongest_basic -7 ChemAxon iupac propan-2-yl hexanoate ChemAxon average_mass 158.238 ChemAxon mono_mass 158.13067982 ChemAxon smiles CCCCCC(=O)OC(C)C ChemAxon formula C9H18O2 ChemAxon inchi InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3 ChemAxon inchikey JSHDAORXSNJOBA-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 45.01 ChemAxon polarizability 19.35 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12467 Specdb::CMs 27848 Specdb::CMs 27884 Specdb::CMs 28562 Specdb::CMs 102134 Specdb::CMs 102135 Specdb::CMs 102136 Specdb::CMs 150547 Specdb::MsIr 8957 Specdb::MsIr 8958 Specdb::MsMs 109053 Specdb::MsMs 109054 Specdb::MsMs 109055 Specdb::MsMs 176421 Specdb::MsMs 176422 Specdb::MsMs 176423 Specdb::MsMs 2402720 Specdb::MsMs 2402721 Specdb::MsMs 2402722 Specdb::MsMs 2533089 Specdb::MsMs 2533090 Specdb::MsMs 2533091 HMDB40430 #<Reference:0x000055ce316b8b90> Fruits Unknown generic Milk and milk products Unknown generic berry fresh fruity logenberry pineapple