1.0 2016-09-30 23:19:29 UTC 2020-06-04 19:15:37 UTC BMDB0005994 BMDB05994 Hexanal Hexanal, also known as caproaldehyde or hexylaldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, hexanal is considered to be a fatty aldehyde lipid molecule. Hexanal exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. Hexanal exists in all eukaryotes, ranging from yeast to humans. Hexanal is a potentially toxic compound. Hexanal has been found to be associated with several diseases known as nonalcoholic fatty liver disease, perillyl alcohol administration for cancer treatment, crohn's disease, and ulcerative colitis; also hexanal has been linked to the inborn metabolic disorders including celiac disease. 1-Hexanal Aldehyde C-6 C6 Aldehyde Caproaldehyde Caproic aldehyde Hexaldehyde Hexan-1-al Hexanaldehyde Hexoic aldehyde Hexylaldehyde N-C5H11CHO N-Caproaldehyde N-Caproic aldehyde N-Hexanal N-Hexylaldehyde Capronaldehyde Hexanal n-Capronaldehyde C6H12O 100.1589 100.088815006 hexanal hexanal 66-25-1 CCCCCC=O InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 JARKCYVAAOWBJS-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Medium-chain aldehydes Alpha-hydrogen aldehydes Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alpha-hydrogen aldehyde Hydrocarbon derivative Medium-chain aldehyde Organic oxide Aliphatic acyclic compounds Fatty aldehydes an <i>n</i>-alkanal Liquid melting_point -56 °C water_solubility 5.64 mg/mL at 30 °C logp 1.78 HANSCH,C ET AL. (1995) logp 2.37 ALOGPS logs -1.35 ALOGPS logp 1.65 ChemAxon pka_strongest_acidic 17.79 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac hexanal ChemAxon average_mass 100.1589 ChemAxon mono_mass 100.088815006 ChemAxon smiles CCCCCC=O ChemAxon formula C6H12O ChemAxon inchi InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 ChemAxon inchikey JARKCYVAAOWBJS-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 30.15 ChemAxon polarizability 12.32 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 2366 Specdb::CMs 27021 Specdb::CMs 29217 Specdb::CMs 29517 Specdb::CMs 99913 Specdb::CMs 99914 Specdb::CMs 99915 Specdb::CMs 173033 Specdb::MsIr 2327 Specdb::MsIr 2328 Specdb::NmrTwoD 1967 Specdb::EiMs 744 Specdb::NmrOneD 2033 Specdb::NmrOneD 3265 Specdb::NmrOneD 10862 Specdb::NmrOneD 10863 Specdb::NmrOneD 10864 Specdb::NmrOneD 10865 Specdb::NmrOneD 10866 Specdb::NmrOneD 10867 Specdb::NmrOneD 10868 Specdb::NmrOneD 10869 Specdb::NmrOneD 10870 Specdb::NmrOneD 10871 Specdb::NmrOneD 10872 Specdb::NmrOneD 10873 Specdb::NmrOneD 10874 Specdb::NmrOneD 10875 Specdb::NmrOneD 10876 Specdb::NmrOneD 10877 Specdb::NmrOneD 10878 Specdb::NmrOneD 10879 Specdb::NmrOneD 10880 Specdb::NmrOneD 10881 Specdb::NmrOneD 166621 Specdb::MsMs 2463 Specdb::MsMs 2464 Specdb::MsMs 2465 Specdb::MsMs 6099 Specdb::MsMs 6100 Specdb::MsMs 6101 Specdb::MsMs 21158 Specdb::MsMs 21159 Specdb::MsMs 21160 Specdb::MsMs 22709 Specdb::MsMs 22710 Specdb::MsMs 22711 Specdb::MsMs 2334082 Specdb::MsMs 2334083 Specdb::MsMs 2334084 Specdb::MsMs 2627696 Specdb::MsMs 2627697 Specdb::MsMs 2627698 Milk 10.8 +/- 18.44 mg/100g dry matter content Italian raw milk Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009 Milk 4.26 +/- 5.04 mg/100g dry matter content Slovenian raw milk Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009 Milk 0.396 +/- 0.308 uM In raw milk samples for diets based on grass silage Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Milk 0.0605 +/- 0.0642 uM In raw milk samples for diets based on maize silage Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Milk 0.0330 +/- 0.0180 uM In raw milk samples for diets based on hay Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 FDB008068 5949 6184 C02373 88528 C00000357 HEXANAL Hexanal Hershberg, E. B. Aldehyde synthesis. Helvetica Chimica Acta (1934), 17 351-8. CODEN: HCACAV ISSN:0018-019X. CAN 28:28437 AN 1934:28437 Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009