1.0 2010-04-08 22:05:48 UTC 2019-11-26 02:59:12 UTC FDB003437 2-[(Methylthio)methyl]-2-butenal Flavour component of potato crisps and other snack foods, krill seasoning, roasted coffee and yeast extracts. 2-[(Methylthio)methyl]-2-butenal is found in mushrooms, coffee and coffee products, and potato. 2-((Methylthio)methyl)-2-butenal 2-(Methylmercapto)methyl-2-butenal 2-(Methylthio)methyl-2-butenal 2-Butenal, 2-((methylthio)methyl)- 2-Ethylidene methional FEMA 3601 C6H10OS 130.208 130.045235632 (2E)-2-[(methylsulfanyl)methyl]but-2-enal (2E)-2-[(methylsulfanyl)methyl]but-2-enal 40878-72-6 CSC\C(=C\C)C=O InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+ IBSLHWQWKUNIJE-ZZXKWVIFSA-N belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. Enals Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Aldehydes Dialkylthioethers Hydrocarbon derivatives Organic oxides Sulfenyl compounds Aldehyde Aliphatic acyclic compound Dialkylthioether Enal Hydrocarbon derivative Organic oxide Organosulfur compound Sulfenyl compound Thioether logp 1.89 ALOGPS logs -1.46 ALOGPS solubility 4.56e+00 g/l ALOGPS logp 1.51 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac (2E)-2-[(methylsulfanyl)methyl]but-2-enal ChemAxon average_mass 130.208 ChemAxon mono_mass 130.045235632 ChemAxon smiles CSC\C(=C\C)C=O ChemAxon formula C6H10OS ChemAxon inchi InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+ ChemAxon inchikey IBSLHWQWKUNIJE-ZZXKWVIFSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 38.85 ChemAxon polarizability 14.41 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 3387 Specdb::CMs 168832 Specdb::MsIr 4413 Specdb::MsIr 4414 Specdb::MsMs 180081 Specdb::MsMs 180082 Specdb::MsMs 180083 Specdb::MsMs 182415 Specdb::MsMs 182416 Specdb::MsMs 182417 Specdb::MsMs 2376119 Specdb::MsMs 2376120 Specdb::MsMs 2376121 Specdb::MsMs 2562180 Specdb::MsMs 2562181 Specdb::MsMs 2562182 Specdb::NmrOneD 111158 Specdb::NmrOneD 111159 Specdb::NmrOneD 111160 Specdb::NmrOneD 111161 Specdb::NmrOneD 111162 Specdb::NmrOneD 111163 Specdb::NmrOneD 111164 Specdb::NmrOneD 111165 Specdb::NmrOneD 111166 Specdb::NmrOneD 111167 Specdb::NmrOneD 111168 Specdb::NmrOneD 111169 Specdb::NmrOneD 111170 Specdb::NmrOneD 111171 Specdb::NmrOneD 111172 Specdb::NmrOneD 111173 Specdb::NmrOneD 111174 Specdb::NmrOneD 111175 Specdb::NmrOneD 111176 Specdb::NmrOneD 111177 HMDB31370 #<Reference:0x000055ce2da98bd8> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322 Potato Type 1 specific Solanum tuberosum 4113 Robusta coffee Type 1 specific Coffea canephora 49390 burnt cabbage cooked matches onion roasted