1.0 2010-04-08 22:05:57 UTC 2019-11-26 02:59:36 UTC FDB003805 Methyl-beta-hydroxyhexanoate Methyl (±)-3-hydroxyhexanoate belongs to beta hydroxy acids and derivatives class of compounds. Those are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Methyl (±)-3-hydroxyhexanoate is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methyl (±)-3-hydroxyhexanoate has a sweet, fruity, and juicy taste. C7H14O3 146.1843 146.094294314 methyl 3-hydroxyhexanoate methyl 3-hydroxyhexanoate 21188-58-9 CCCC(O)CC(=O)OC InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3 ACCRBMDJCPPJDX-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 Fatty acid methyl esters Hydrocarbon derivatives Methyl esters 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 acid methyl ester Fatty acyl Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol logp 0.82 ALOGPS logs -0.18 ALOGPS solubility 9.71e+01 g/l ALOGPS logp 0.73 ChemAxon pka_strongest_acidic 15 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac methyl 3-hydroxyhexanoate ChemAxon average_mass 146.1843 ChemAxon mono_mass 146.094294314 ChemAxon smiles CCCC(O)CC(=O)OC ChemAxon formula C7H14O3 ChemAxon inchi InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3 ChemAxon inchikey ACCRBMDJCPPJDX-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 37.36 ChemAxon polarizability 16.02 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8146 Specdb::MsIr 8147 Specdb::MsIr 8148 Specdb::MsMs 58635 Specdb::MsMs 58636 Specdb::MsMs 58637 Specdb::MsMs 114609 Specdb::MsMs 114610 Specdb::MsMs 114611 Specdb::MsMs 2294946 Specdb::MsMs 2294947 Specdb::MsMs 2294948 Specdb::MsMs 2640418 Specdb::MsMs 2640419 Specdb::MsMs 2640420 Specdb::CMs 18756 Specdb::CMs 46396 Specdb::CMs 133225 Specdb::CMs 140959 Specdb::NmrOneD 32762 Specdb::NmrOneD 32763 Specdb::NmrOneD 32764 Specdb::NmrOneD 32765 Specdb::NmrOneD 32766 Specdb::NmrOneD 32767 Specdb::NmrOneD 32768 Specdb::NmrOneD 32769 Specdb::NmrOneD 32770 Specdb::NmrOneD 32771 Specdb::NmrOneD 32772 Specdb::NmrOneD 32773 Specdb::NmrOneD 32774 Specdb::NmrOneD 32775 Specdb::NmrOneD 32776 Specdb::NmrOneD 32777 Specdb::NmrOneD 32778 Specdb::NmrOneD 32779 Specdb::NmrOneD 32780 Specdb::NmrOneD 32781 Pineapple Type 1 specific Ananas comosus 4615 0.0021 0.0021 0.0021 mg/100 g