1.0 2010-04-08 22:07:55 UTC 2025-11-18 23:06:53 UTC FDB008101 R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl Isolated from roots of Valeriana officinalis (valerian). R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl is found in tea, fats and oils, and herbs and spices. C10H18O4 202.2475 202.120509064 3-methyl-2-[(3-methylbutanoyl)oxy]butanoic acid 3-methyl-2-[(3-methylbutanoyl)oxy]butanoic acid CC(C)CC(=O)OC(C(C)C)C(O)=O InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) SOJFCTIYHPWXGZ-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 Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Methyl-branched fatty acids Organic oxides Aliphatic acyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Hydrocarbon derivative Methyl-branched fatty acid Organic oxide Organic oxygen compound Organooxygen compound logp 2.03 ALOGPS logs -1.77 ALOGPS solubility 3.43e+00 g/l ALOGPS logp 2.29 ChemAxon pka_strongest_acidic 4.15 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-methyl-2-[(3-methylbutanoyl)oxy]butanoic acid ChemAxon average_mass 202.2475 ChemAxon mono_mass 202.120509064 ChemAxon smiles CC(C)CC(=O)OC(C(C)C)C(O)=O ChemAxon formula C10H18O4 ChemAxon inchi InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) ChemAxon inchikey SOJFCTIYHPWXGZ-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 50.76 ChemAxon polarizability 21.67 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4549 Specdb::MsIr 4550 Specdb::MsIr 4551 Specdb::CMs 11435 Specdb::CMs 42510 Specdb::CMs 136150 Specdb::CMs 143884 Specdb::MsMs 64407 Specdb::MsMs 64408 Specdb::MsMs 64409 Specdb::MsMs 121548 Specdb::MsMs 121549 Specdb::MsMs 121550 Specdb::MsMs 2455252 Specdb::MsMs 2455253 Specdb::MsMs 2455254 Specdb::MsMs 2479918 Specdb::MsMs 2479919 Specdb::MsMs 2479920 Specdb::NmrOneD 164349 Specdb::NmrOneD 164350 Specdb::NmrOneD 164351 Specdb::NmrOneD 164352 Specdb::NmrOneD 164353 Specdb::NmrOneD 164354 Specdb::NmrOneD 164355 Specdb::NmrOneD 164356 Specdb::NmrOneD 164357 Specdb::NmrOneD 164358 Specdb::NmrOneD 164359 Specdb::NmrOneD 164360 Specdb::NmrOneD 164361 Specdb::NmrOneD 164362 Specdb::NmrOneD 164363 Specdb::NmrOneD 164364 Specdb::NmrOneD 164365 Specdb::NmrOneD 164366 Specdb::NmrOneD 164367 Specdb::NmrOneD 164368 HMDB31510 #<Reference:0x000055ce320adba0> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442