1.0 2010-04-08 22:10:11 UTC 2025-11-18 23:36:54 UTC FDB012451 Propyl hexanoate Hexanoic acid, propyl ester or propyl hexanoate, also known as propyl caproate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. A hexanoate ester obtained by the formal condensation of the carboxyl group of hexanoic acid (caproic acid) with propan-1-ol. Hexanoic acid, propyl ester is a very hydrophobic molecule, practically insoluble in water. Propyl hexanoate is a sweet, fruity, and green tasting compound. It has been detected, but not quantified, in several different foods, such as alcoholic beverages, milk and milk products, fruits, asian pears, and sweet cherries. Caproic acid propyl ester FEMA 2949 Hexanoic acid, propyl ester N-propyl hexanoate N-propyl n-hexanoate Propyl caproate Propyl hexanoate C9H18O2 158.238 158.13067982 propyl hexanoate propyl hexanoate 626-77-7 CCCCCC(=O)OCCC InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 HTUIWRWYYVBCFT-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 fatty acid ester logp 3.30 ALOGPS logs -2.61 ALOGPS solubility 3.87e-01 g/l ALOGPS melting_point Mp -69° logp 2.84 ChemAxon pka_strongest_basic -7 ChemAxon iupac propyl hexanoate ChemAxon average_mass 158.238 ChemAxon mono_mass 158.13067982 ChemAxon smiles CCCCCC(=O)OCCC ChemAxon formula C9H18O2 ChemAxon inchi InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 ChemAxon inchikey HTUIWRWYYVBCFT-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 45.12 ChemAxon polarizability 19.4 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 3034 Specdb::CMs 28561 Specdb::CMs 101541 Specdb::CMs 148167 Specdb::NmrOneD 295295 Specdb::NmrOneD 295296 Specdb::NmrOneD 295297 Specdb::NmrOneD 295298 Specdb::NmrOneD 295299 Specdb::NmrOneD 295300 Specdb::NmrOneD 295301 Specdb::NmrOneD 295302 Specdb::NmrOneD 295303 Specdb::NmrOneD 295304 Specdb::NmrOneD 295305 Specdb::NmrOneD 295306 Specdb::NmrOneD 295307 Specdb::NmrOneD 295308 Specdb::NmrOneD 295309 Specdb::NmrOneD 295310 Specdb::NmrOneD 295311 Specdb::NmrOneD 295312 Specdb::NmrOneD 295313 Specdb::NmrOneD 295314 Specdb::MsIr 6445 Specdb::MsIr 6446 Specdb::MsMs 77211 Specdb::MsMs 77212 Specdb::MsMs 77213 Specdb::MsMs 137283 Specdb::MsMs 137284 Specdb::MsMs 137285 Specdb::MsMs 2789266 Specdb::MsMs 2789267 Specdb::MsMs 2789268 Specdb::MsMs 2919254 Specdb::MsMs 2919255 Specdb::MsMs 2919256 HMDB34165 #<Reference:0x00007f093c1a46f8> Alcoholic beverages Unknown generic Asian pear Type 1 specific Pyrus pyrifolia 3767 Fruits Unknown generic Milk and milk products Unknown generic Pomes Unknown generic Sweet cherry Type 1 specific Prunus avium 42229 fruit fruity green juicy pineapple sweet tropical