1.0 2011-09-21 00:40:10 UTC 2015-07-21 06:58:00 UTC FDB024119 3-Butyn-1-al 3-Butyn-1-al is an intermediate in Butanoate metabolism (KEGG ID C06145). It is the third to last step in the synthesis and degradation of ketone bodies and is converted from 3-Butyn-1-ol via the enzyme alcohol dehydrogenase (acceptor) [EC:1.1.99.8]. It is then converted to 3-Butynoate via the enzyme aldehyde dehydrogenase (NAD+) [EC:1.2.1.3]. [HMDB] 3-Butynal But-3-ynal C4H4O 68.074 68.02621475 but-3-ynal 3-butynal 52844-23-2 O=CCC#C InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2 OGQNOIVDVXRWRE-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Alpha-hydrogen aldehydes Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Acetylides Hydrocarbon derivatives Organic oxides Short-chain aldehydes Acetylide Aliphatic acyclic compound Alpha-hydrogen aldehyde Hydrocarbon derivative Organic oxide Short-chain aldehyde alpha-CH2-containing aldehyde butynal terminal acetylenic compound Solid logp 0.10 ALOGPS logs -1.92 ALOGPS solubility 8.17e-01 g/l ALOGPS logp -0.044 ChemAxon pka_strongest_acidic 16.16 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac but-3-ynal ChemAxon average_mass 68.074 ChemAxon mono_mass 68.02621475 ChemAxon smiles O=CCC#C ChemAxon formula C4H4O ChemAxon inchi InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2 ChemAxon inchikey OGQNOIVDVXRWRE-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 19.41 ChemAxon polarizability 6.87 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20456 Specdb::CMs 168314 Specdb::MsIr 2433 Specdb::MsIr 2434 Specdb::MsMs 311551 Specdb::MsMs 311552 Specdb::MsMs 311553 Specdb::MsMs 356572 Specdb::MsMs 356573 Specdb::MsMs 356574 Specdb::MsMs 2408438 Specdb::MsMs 2408439 Specdb::MsMs 2408440 Specdb::MsMs 2553997 Specdb::MsMs 2553998 Specdb::MsMs 2553999 Specdb::NmrOneD 91872 Specdb::NmrOneD 91873 Specdb::NmrOneD 91874 Specdb::NmrOneD 91875 Specdb::NmrOneD 91876 Specdb::NmrOneD 91877 Specdb::NmrOneD 91878 Specdb::NmrOneD 91879 Specdb::NmrOneD 91880 Specdb::NmrOneD 91881 Specdb::NmrOneD 91882 Specdb::NmrOneD 91883 Specdb::NmrOneD 91884 Specdb::NmrOneD 91885 Specdb::NmrOneD 91886 Specdb::NmrOneD 91887 Specdb::NmrOneD 91888 Specdb::NmrOneD 91889 Specdb::NmrOneD 91890 Specdb::NmrOneD 91891 HMDB06853 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823