1.0 2010-04-08 22:14:15 UTC 2019-11-26 03:17:22 UTC FDB019279 4-Formyl-3-(formylmethyl)-4-hexenoic acid Constituent of the juice of ripe black olives (Olea europaea). 4-Formyl-3-(formylmethyl)-4-hexenoic acid is found in fats and oils, herbs and spices, and fruits. C9H12O4 184.1892 184.073558872 (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid C\C=C(\C=O)C(CC=O)CC(O)=O InChI=1S/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2- DBMWDRVDXUPGBP-UQCOIBPSSA-N belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Medium-chain fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic acyclic compounds Alpha-hydrogen aldehydes Branched fatty acids Carboxylic acids Enals Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Unsaturated fatty acids Aldehyde Aliphatic acyclic compound Alpha,beta-unsaturated aldehyde Alpha-hydrogen aldehyde Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Enal Hydrocarbon derivative Medium-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Unsaturated fatty acid logp 1.19 ALOGPS logs -1.83 ALOGPS solubility 2.73e+00 g/l ALOGPS logp -0.022 ChemAxon pka_strongest_acidic 4.31 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid ChemAxon average_mass 184.1892 ChemAxon mono_mass 184.073558872 ChemAxon smiles C\C=C(\C=O)C(CC=O)CC(O)=O ChemAxon formula C9H12O4 ChemAxon inchi InChI=1S/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2- ChemAxon inchikey DBMWDRVDXUPGBP-UQCOIBPSSA-N ChemAxon polar_surface_area 71.44 ChemAxon refractivity 47.15 ChemAxon polarizability 17.95 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8218 Specdb::MsIr 8219 Specdb::MsIr 8220 Specdb::CMs 20113 Specdb::CMs 46505 Specdb::CMs 146358 Specdb::NmrOneD 34102 Specdb::NmrOneD 34103 Specdb::NmrOneD 34104 Specdb::NmrOneD 34105 Specdb::NmrOneD 34106 Specdb::NmrOneD 34107 Specdb::NmrOneD 34108 Specdb::NmrOneD 34109 Specdb::NmrOneD 34110 Specdb::NmrOneD 34111 Specdb::NmrOneD 34112 Specdb::NmrOneD 34113 Specdb::NmrOneD 34114 Specdb::NmrOneD 34115 Specdb::NmrOneD 34116 Specdb::NmrOneD 34117 Specdb::NmrOneD 34118 Specdb::NmrOneD 34119 Specdb::NmrOneD 34120 Specdb::NmrOneD 34121 Specdb::MsMs 65088 Specdb::MsMs 65089 Specdb::MsMs 65090 Specdb::MsMs 122421 Specdb::MsMs 122422 Specdb::MsMs 122423 Specdb::MsMs 2762986 Specdb::MsMs 2762987 Specdb::MsMs 2762988 Specdb::MsMs 2942002 Specdb::MsMs 2942003 Specdb::MsMs 2942004 HMDB39650 #<Reference:0x00007f093c023388> Fats and oils Unknown generic Fruits Unknown generic Herbs and Spices Unknown generic