1.0 2010-04-08 22:11:37 UTC 2019-11-26 03:11:08 UTC FDB015048 3-Mercapto-3-methylbutyl formate Present in coffee volatiles. Flavouring agent. 3-Mercapto-3-methylbutyl formate is found in coffee and coffee products. 3-Mercapto-3-methylbutyl formate 3-Mercapto-3-methylbutyl formate (ester) 3-mercapto-3-methylbutylformate 3-Methyl-3-sulfanylbutyl formate FEMA 3855 Formic acid 3-mercapto-3-methyl-butyl ester C6H12O2S 148.223 148.055800318 3-methyl-3-sulfanylbutyl formate 3-methyl-3-sulfanylbutyl formate 50746-10-6 CC(C)(S)CCOC=O InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3 VTAPYUYITKYXJB-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 2.01 ALOGPS logs -1.96 ALOGPS solubility 1.63e+00 g/l ALOGPS logp 0.98 ChemAxon pka_strongest_acidic 9.97 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac 3-methyl-3-sulfanylbutyl formate ChemAxon average_mass 148.223 ChemAxon mono_mass 148.055800318 ChemAxon smiles CC(C)(S)CCOC=O ChemAxon formula C6H12O2S ChemAxon inchi InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3 ChemAxon inchikey VTAPYUYITKYXJB-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 39.26 ChemAxon polarizability 15.79 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7181 Specdb::MsIr 7182 Specdb::MsIr 7183 Specdb::CMs 9981 Specdb::CMs 150411 Specdb::MsMs 99678 Specdb::MsMs 99679 Specdb::MsMs 99680 Specdb::MsMs 164853 Specdb::MsMs 164854 Specdb::MsMs 164855 Specdb::MsMs 2662057 Specdb::MsMs 2662058 Specdb::MsMs 2662059 Specdb::MsMs 3020211 Specdb::MsMs 3020212 Specdb::MsMs 3020213 Specdb::NmrOneD 134238 Specdb::NmrOneD 134239 Specdb::NmrOneD 134240 Specdb::NmrOneD 134241 Specdb::NmrOneD 134242 Specdb::NmrOneD 134243 Specdb::NmrOneD 134244 Specdb::NmrOneD 134245 Specdb::NmrOneD 134246 Specdb::NmrOneD 134247 Specdb::NmrOneD 134248 Specdb::NmrOneD 134249 Specdb::NmrOneD 134250 Specdb::NmrOneD 134251 Specdb::NmrOneD 134252 Specdb::NmrOneD 134253 Specdb::NmrOneD 134254 Specdb::NmrOneD 134255 Specdb::NmrOneD 134256 Specdb::NmrOneD 134257 HMDB36193 #<Reference:0x000055ce3206ad28> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 cat fruity herbal roast roasted sweaty