1.02010-04-08 22:05:57 UTC2019-11-26 02:59:36 UTCFDB003805Methyl-beta-hydroxyhexanoateMethyl (±)-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. C7H14O3146.1843146.094294314methyl 3-hydroxyhexanoatemethyl 3-hydroxyhexanoate21188-58-9CCCC(O)CC(=O)OCInChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3ACCRBMDJCPPJDX-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 derivativesOrganic compoundsOrganic acids and derivativesHydroxy acids and derivativesBeta hydroxy acids and derivativesAliphatic acyclic compoundsCarbonyl compoundsFatty acid methyl estersHydrocarbon derivativesMethyl estersMonocarboxylic acids and derivativesOrganic oxidesSecondary alcoholsAlcoholAliphatic acyclic compoundBeta-hydroxy acidCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterFatty acid esterFatty acid methyl esterFatty acylHydrocarbon derivativeMethyl esterMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundSecondary alcohollogp0.82logs-0.18solubility9.71e+01 g/llogp0.73pka_strongest_acidic15pka_strongest_basic-2.8iupacmethyl 3-hydroxyhexanoateaverage_mass146.1843mono_mass146.094294314smilesCCCC(O)CC(=O)OCformulaC7H14O3inchiInChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3inchikeyACCRBMDJCPPJDX-UHFFFAOYSA-Npolar_surface_area46.53refractivity37.36polarizability16.02rotatable_bond_count5acceptor_count2donor_count1physiological_charge0formal_charge0Specdb::CMs18756Specdb::CMs46396Specdb::CMs133225Specdb::CMs140959Specdb::MsIr8146Specdb::MsIr8147Specdb::MsIr8148Specdb::NmrOneD32762Specdb::NmrOneD32763Specdb::NmrOneD32764Specdb::NmrOneD32765Specdb::NmrOneD32766Specdb::NmrOneD32767Specdb::NmrOneD32768Specdb::NmrOneD32769Specdb::NmrOneD32770Specdb::NmrOneD32771Specdb::NmrOneD32772Specdb::NmrOneD32773Specdb::NmrOneD32774Specdb::NmrOneD32775Specdb::NmrOneD32776Specdb::NmrOneD32777Specdb::NmrOneD32778Specdb::NmrOneD32779Specdb::NmrOneD32780Specdb::NmrOneD32781Specdb::MsMs58635Specdb::MsMs58636Specdb::MsMs58637Specdb::MsMs114609Specdb::MsMs114610Specdb::MsMs114611Specdb::MsMs2294946Specdb::MsMs2294947Specdb::MsMs2294948Specdb::MsMs2640418Specdb::MsMs2640419Specdb::MsMs2640420PineappleType 1specificAnanas comosus46150.00210.00210.0021mg/100 g