1.0 2010-04-08 22:15:46 UTC 2019-11-26 03:20:33 UTC FDB021551 4-(Methylthio)-1-butanol Present in coffee. Flavouring ingredient. 4-(Methylthio)-1-butanol is found in coffee and coffee products. 1-Butanol, 4-(methylthio)- 1-Butanol, 4-methylthio 4-(Methylsulfanyl)-1-butanol 4-(Methylthio)-1-butanol, 9CI 4-(Methylthio)-1-butanol, polymer-bound 4-(Methylthio)butanol 4-Methylthiobutan-1-ol FEMA 3600 C5H12OS 120.21 120.06088618 4-(methylsulfanyl)butan-1-ol 4-(methylsulfanyl)butan-1-ol 20582-85-8 CSCCCCO InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3 JNTVUHZXIJFHAU-UHFFFAOYSA-N belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Dialkylthioethers Organic compounds Organosulfur compounds Thioethers Dialkylthioethers Aliphatic acyclic compounds Hydrocarbon derivatives Primary alcohols Sulfenyl compounds Alcohol Aliphatic acyclic compound Dialkylthioether Hydrocarbon derivative Organic oxygen compound Organooxygen compound Primary alcohol Sulfenyl compound logp 0.82 ALOGPS logs -1.09 ALOGPS solubility 9.78e+00 g/l ALOGPS logp 1.01 ChemAxon pka_strongest_acidic 15.97 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac 4-(methylsulfanyl)butan-1-ol ChemAxon average_mass 120.21 ChemAxon mono_mass 120.06088618 ChemAxon smiles CSCCCCO ChemAxon formula C5H12OS ChemAxon inchi InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3 ChemAxon inchikey JNTVUHZXIJFHAU-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 34.74 ChemAxon polarizability 14.33 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2819 Specdb::CMs 47385 Specdb::CMs 130348 Specdb::CMs 138082 Specdb::MsMs 82899 Specdb::MsMs 82900 Specdb::MsMs 82901 Specdb::MsMs 144387 Specdb::MsMs 144388 Specdb::MsMs 144389 Specdb::MsMs 2686719 Specdb::MsMs 2686720 Specdb::MsMs 2686721 Specdb::MsMs 2991362 Specdb::MsMs 2991363 Specdb::MsMs 2991364 Specdb::MsIr 9299 Specdb::MsIr 9300 Specdb::MsIr 9301 Specdb::NmrOneD 47482 Specdb::NmrOneD 47483 Specdb::NmrOneD 47484 Specdb::NmrOneD 47485 Specdb::NmrOneD 47486 Specdb::NmrOneD 47487 Specdb::NmrOneD 47488 Specdb::NmrOneD 47489 Specdb::NmrOneD 47490 Specdb::NmrOneD 47491 Specdb::NmrOneD 47492 Specdb::NmrOneD 47493 Specdb::NmrOneD 47494 Specdb::NmrOneD 47495 Specdb::NmrOneD 47496 Specdb::NmrOneD 47497 Specdb::NmrOneD 47498 Specdb::NmrOneD 47499 Specdb::NmrOneD 47500 Specdb::NmrOneD 47501 HMDB41562 #<Reference:0x000055ce31f85340> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 cabbage garlic green potato sulfury vegetable