1.0 2010-04-08 22:07:55 UTC 2020-02-24 19:10:49 UTC FDB008100 Ethyl (±)-3-hydroxyhexanoate Ethyl (±)-3-hydroxyhexanoate is a food flavourant. It is found in alcoholic beverages such as cognac, scotch and whisky, and in citrus, and fruits. 3-Hydroxyhexanoic acid ethyl ester Ethyl (±)-3-hydroxyhexanoate Ethyl 3-hydroxyhexanoate Ethyl hydroxy-3-hexanoate FEMA 3545 C8H16O3 160.2108 160.109944378 ethyl 3-hydroxyhexanoate ethyl 3-hydroxyhexanoate 2305-25-1 CCCC(O)CC(=O)OCC InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3 LYRIITRHDCNUHV-UHFFFAOYSA-N belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Beta hydroxy acids and derivatives Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Alcohol Aliphatic acyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Wax monoesters a small molecule fatty acid ethyl ester logp 1.32 ALOGPS logs -0.62 ALOGPS solubility 3.83e+01 g/l ALOGPS logp 1.08 ChemAxon pka_strongest_acidic 15 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac ethyl 3-hydroxyhexanoate ChemAxon average_mass 160.2108 ChemAxon mono_mass 160.109944378 ChemAxon smiles CCCC(O)CC(=O)OCC ChemAxon formula C8H16O3 ChemAxon inchi InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3 ChemAxon inchikey LYRIITRHDCNUHV-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 42.11 ChemAxon polarizability 17.81 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4546 Specdb::MsIr 4547 Specdb::MsIr 4548 Specdb::CMs 2566 Specdb::CMs 42509 Specdb::CMs 171780 Specdb::MsMs 77304 Specdb::MsMs 77305 Specdb::MsMs 77306 Specdb::MsMs 137403 Specdb::MsMs 137404 Specdb::MsMs 137405 Specdb::MsMs 2280643 Specdb::MsMs 2280644 Specdb::MsMs 2280645 Specdb::MsMs 3084616 Specdb::MsMs 3084617 Specdb::MsMs 3084618 Specdb::NmrOneD 164329 Specdb::NmrOneD 164330 Specdb::NmrOneD 164331 Specdb::NmrOneD 164332 Specdb::NmrOneD 164333 Specdb::NmrOneD 164334 Specdb::NmrOneD 164335 Specdb::NmrOneD 164336 Specdb::NmrOneD 164337 Specdb::NmrOneD 164338 Specdb::NmrOneD 164339 Specdb::NmrOneD 164340 Specdb::NmrOneD 164341 Specdb::NmrOneD 164342 Specdb::NmrOneD 164343 Specdb::NmrOneD 164344 Specdb::NmrOneD 164345 Specdb::NmrOneD 164346 Specdb::NmrOneD 164347 Specdb::NmrOneD 164348 HMDB31509 #<Reference:0x000055ce30bed940> Alcoholic beverages Unknown generic Asian pear Type 1 specific Pyrus pyrifolia 3767 Citrus Unknown generic Fruits Unknown generic Red wine Type 2 3.25325 6.5 0.0065 mg/100 g citrus fresh fruity grape pineapple smoky