1.0 2010-04-08 22:13:55 UTC 2019-11-26 03:16:38 UTC FDB018760 3-Mercapto-3-methyl-1-butyl acetate Present in passion fruit volatiles. 3-Mercapto-3-methyl-1-butyl acetate is found in fruits. 3-Mercapto-3-methyl-1-butyl acetate 5-(O-Chlorophenyl)-5-ethyl-barbituric acid 5-(O-Chlorophenyl)-5-ethylbarbituric acid Acido 5-(O-clorofenil)-5-etilbarbiturico C7H14O2S 162.25 162.071450382 3-methyl-3-sulfanylbutyl acetate 3-methyl-3-sulfanylbutyl acetate 50746-09-3 CC(=O)OCCC(C)(C)S InChI=1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3 HEZWKNVLHZGPOE-UHFFFAOYSA-N belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Carboxylic acid esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Aliphatic acyclic compounds Alkylthiols Carbonyl compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Alkylthiol Carbonyl group Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound logp 2.26 ALOGPS logs -2.36 ALOGPS solubility 7.13e-01 g/l ALOGPS logp 1.03 ChemAxon pka_strongest_acidic 9.97 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-methyl-3-sulfanylbutyl acetate ChemAxon average_mass 162.25 ChemAxon mono_mass 162.071450382 ChemAxon smiles CC(=O)OCCC(C)(C)S ChemAxon formula C7H14O2S ChemAxon inchi InChI=1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3 ChemAxon inchikey HEZWKNVLHZGPOE-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 43.75 ChemAxon polarizability 17.91 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14407 Specdb::CMs 173069 Specdb::MsIr 8130 Specdb::MsIr 8131 Specdb::MsIr 8132 Specdb::MsMs 66948 Specdb::MsMs 66949 Specdb::MsMs 66950 Specdb::MsMs 124653 Specdb::MsMs 124654 Specdb::MsMs 124655 Specdb::MsMs 2733534 Specdb::MsMs 2733535 Specdb::MsMs 2733536 Specdb::MsMs 2972856 Specdb::MsMs 2972857 Specdb::MsMs 2972858 HMDB39227 #<Reference:0x000055ce32c35158> Fruits Unknown generic fruity sulfurous sweet