1.0 2016-09-30 23:05:11 UTC 2020-06-04 18:57:22 UTC BMDB0003543 BMDB03543 Butanal Butanal, also known as butyral or butyl aldehyde, 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. Butanal exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Butanal exists in all living organisms, ranging from bacteria to humans. 1-Butanal Aldehyde butyrique Aldeide butirrica Butal Butaldehyde Butan-1-al Butanaldehyde Butyl aldehyde Butylaldehyde Butyral Butyraldehyd Butyraldehyde Butyric aldehyde Butyrylaldehyde N-Butanal N-Butyl aldehyde N-Butyraldehyde N-C3H7CHO Butalyde N-Butylaldehyde C4H8O 72.1057 72.057514878 butanal butoxide 123-72-8 CCCC=O InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 ZTQSAGDEMFDKMZ-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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alpha-hydrogen aldehydes Hydrocarbon derivatives Organic oxides Short-chain aldehydes Aliphatic acyclic compound Alpha-hydrogen aldehyde Hydrocarbon derivative Organic oxide Short-chain aldehyde Aliphatic acyclic compounds an <i>n</i>-alkanal butanals Liquid melting_point -99 °C water_solubility 71 mg/mL at 25 °C logp 0.88 HANSCH,C ET AL. (1995) logp 1.10 ALOGPS logs -0.15 ALOGPS logp 0.76 ChemAxon pka_strongest_acidic 17.97 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac butanal ChemAxon average_mass 72.1057 ChemAxon mono_mass 72.057514878 ChemAxon smiles CCCC=O ChemAxon formula C4H8O ChemAxon inchi InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 ChemAxon inchikey ZTQSAGDEMFDKMZ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 20.95 ChemAxon polarizability 8.32 ChemAxon rotatable_bond_count 2 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::MsIr 2005 Specdb::MsIr 2006 Specdb::NmrTwoD 1910 Specdb::CMs 13420 Specdb::CMs 27017 Specdb::CMs 29513 Specdb::CMs 31765 Specdb::CMs 31766 Specdb::CMs 31767 Specdb::CMs 99817 Specdb::CMs 99818 Specdb::CMs 99819 Specdb::CMs 99820 Specdb::CMs 99821 Specdb::CMs 151376 Specdb::MsMs 2322 Specdb::MsMs 2323 Specdb::MsMs 2324 Specdb::MsMs 5981 Specdb::MsMs 5982 Specdb::MsMs 20054 Specdb::MsMs 20055 Specdb::MsMs 20056 Specdb::MsMs 21605 Specdb::MsMs 21606 Specdb::MsMs 21607 Specdb::MsMs 2235819 Specdb::MsMs 2237573 Specdb::MsMs 2237886 Specdb::MsMs 2239676 Specdb::MsMs 2240041 Specdb::MsMs 2297270 Specdb::MsMs 2297271 Specdb::MsMs 2297272 Specdb::MsMs 2637712 Specdb::MsMs 2637713 Specdb::MsMs 2637714 Specdb::NmrOneD 1975 Specdb::NmrOneD 3824 Specdb::NmrOneD 4089 Specdb::NmrOneD 28202 Specdb::NmrOneD 28203 Specdb::NmrOneD 28204 Specdb::NmrOneD 28205 Specdb::NmrOneD 28206 Specdb::NmrOneD 28207 Specdb::NmrOneD 28208 Specdb::NmrOneD 28209 Specdb::NmrOneD 28210 Specdb::NmrOneD 28211 Specdb::NmrOneD 28212 Specdb::NmrOneD 28213 Specdb::NmrOneD 28214 Specdb::NmrOneD 28215 Specdb::NmrOneD 28216 Specdb::NmrOneD 28217 Specdb::NmrOneD 28218 Specdb::NmrOneD 28219 Specdb::NmrOneD 28220 Specdb::NmrOneD 28221 Specdb::EiMs 1840 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Milk 0.02 +/- 0.05 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 0.05 +/- 0.07 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 Skeletal Muscle Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB003378 C01412 256 C00050431 261 15743 BUTANAL Butanal 6947 Weizmann, Charles; Garrard, Stanley Frederick. Some condensations of butyl alcohol and butyraldehyde. Journal of the Chemical Society, Transactions (1920), 117 324-38. 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