1.0 2010-04-08 22:10:55 UTC 2019-11-26 03:09:06 UTC FDB013816 3-Mercapto-2-methylpentanal Aroma constituent of cut raw onion. 3-Mercapto-2-methylpentanal is found in onion-family vegetables. C6H12OS 132.224 132.060885696 2-methyl-3-sulfanylpentanal 2-methyl-3-sulfanylpentanal 227456-28-2 CCC(S)C(C)C=O InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3 FSAGSGCELJTQFN-UHFFFAOYSA-N belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Alkylthiols Organic compounds Organosulfur compounds Thiols Alkylthiols Aliphatic acyclic compounds Aldehydes Hydrocarbon derivatives Organic oxides Aldehyde Aliphatic acyclic compound Alkylthiol Carbonyl group Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound logp 2.29 ALOGPS logs -2.16 ALOGPS solubility 9.25e-01 g/l ALOGPS logp 1.67 ChemAxon pka_strongest_acidic 9.98 ChemAxon pka_strongest_basic -7 ChemAxon iupac 2-methyl-3-sulfanylpentanal ChemAxon average_mass 132.224 ChemAxon mono_mass 132.060885696 ChemAxon smiles CCC(S)C(C)C=O ChemAxon formula C6H12OS ChemAxon inchi InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3 ChemAxon inchikey FSAGSGCELJTQFN-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 37.72 ChemAxon polarizability 14.83 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13587 Specdb::CMs 146449 Specdb::MsMs 61473 Specdb::MsMs 61474 Specdb::MsMs 61475 Specdb::MsMs 118005 Specdb::MsMs 118006 Specdb::MsMs 118007 Specdb::MsMs 2337778 Specdb::MsMs 2337779 Specdb::MsMs 2337780 Specdb::MsMs 2624537 Specdb::MsMs 2624538 Specdb::MsMs 2624539 HMDB35176 #<Reference:0x000055ce331db468> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875 onion sulfurous