1.0 2016-09-30 22:40:49 UTC 2020-05-11 20:22:05 UTC BMDB0001080 BMDB01080 4-Aminobutyraldehyde 4-Aminobutanal 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. 4-Aminobutanal is possibly soluble (in water) and a very strong basic compound (based on its pKa). 4-Aminobutanal exists in all living species, ranging from bacteria to humans. 4-Amino-butyraldehyde 4-Amino-butanal 4-Aminobutanal 4-Ammoniobutanal gamma-Aminobutyraldehyde 4-Aminobutyraldehyde C4H9NO 87.1204 87.068413915 4-aminobutanal ω-aminoaldehyde 4390-05-0 NCCCC=O InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2 DZQLQEYLEYWJIB-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 Monoalkylamines Organic oxides Organopnictogen compounds Aliphatic acyclic compound Alpha-hydrogen aldehyde Amine Hydrocarbon derivative Organic nitrogen compound Organic oxide Organonitrogen compound Organopnictogen compound Primary aliphatic amine Primary amine Aliphatic acyclic compounds aminobutanal Solid logp -0.73 ALOGPS logs 0.47 ALOGPS logp -0.78 ChemAxon pka_strongest_acidic 14.83 ChemAxon pka_strongest_basic 9.79 ChemAxon iupac 4-aminobutanal ChemAxon average_mass 87.1204 ChemAxon mono_mass 87.068413915 ChemAxon smiles NCCCC=O ChemAxon formula C4H9NO ChemAxon inchi InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2 ChemAxon inchikey DZQLQEYLEYWJIB-UHFFFAOYSA-N ChemAxon polar_surface_area 43.09 ChemAxon refractivity 24.53 ChemAxon polarizability 9.72 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 1 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::NmrOneD 8542 Specdb::NmrOneD 8543 Specdb::NmrOneD 8544 Specdb::NmrOneD 8545 Specdb::NmrOneD 8546 Specdb::NmrOneD 8547 Specdb::NmrOneD 8548 Specdb::NmrOneD 8549 Specdb::NmrOneD 8550 Specdb::NmrOneD 8551 Specdb::NmrOneD 8552 Specdb::NmrOneD 8553 Specdb::NmrOneD 8554 Specdb::NmrOneD 8555 Specdb::NmrOneD 8556 Specdb::NmrOneD 8557 Specdb::NmrOneD 8558 Specdb::NmrOneD 8559 Specdb::NmrOneD 8560 Specdb::NmrOneD 8561 Specdb::CMs 3453 Specdb::CMs 169790 Specdb::MsIr 1059 Specdb::MsIr 1060 Specdb::MsIr 1061 Specdb::MsMs 25961 Specdb::MsMs 25962 Specdb::MsMs 25963 Specdb::MsMs 32519 Specdb::MsMs 32520 Specdb::MsMs 32521 Specdb::MsMs 3046498 Specdb::MsMs 3046499 Specdb::MsMs 3046500 Specdb::MsMs 3094489 Specdb::MsMs 3094490 Specdb::MsMs 3094491 Liver 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 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 C02903 FDB022412 115 118 17769 C00019656 4-AMINO-BUTYRALDEHYDE 35337 3225 Asakura, Tadashi; Takada, Koji; Ikeda, Yoshitaka; Matsuda, Makoto. Preparation of 4-aminobutyraldehyde and its properties on ion exchange chromatography. Jikeikai Medical Journal (1988), 35(1), 23-31. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828