1.0 2016-09-30 22:39:32 UTC 2020-04-22 15:06:14 UTC BMDB0000991 BMDB00991 DL-2-Aminooctanoic acid DL-2-Aminooctanoic acid, also known as a-aminocaprylate or alpha-aminocaprylic acid, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). DL-2-Aminooctanoic acid exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. (+-)-2-Aminooctanoic acid (+/-)-2-aminooctanoic acid 2-Amino-DL-caprylic acid 2-Aminocaprylic acid alpha-Aminocaprylic acid alpha-Aminooctanoic acid D,L-2-Aminooctanoic acid DL-2-Aminocaprylic acid DL-alpha-Amino-N-caprylic acid DL-alpha-Aminocaprylic acid NSC 20147 (+-)-2-Aminooctanoate (+/-)-2-aminooctanoate 2-Amino-DL-caprylate 2-Aminocaprylate a-Aminocaprylate a-Aminocaprylic acid alpha-Aminocaprylate Α-aminocaprylate Α-aminocaprylic acid a-Aminooctanoate a-Aminooctanoic acid alpha-Aminooctanoate Α-aminooctanoate Α-aminooctanoic acid D,L-2-Aminooctanoate DL-2-Aminocaprylate DL-a-Amino-N-caprylate DL-a-Amino-N-caprylic acid DL-alpha-Amino-N-caprylate DL-Α-amino-N-caprylate DL-Α-amino-N-caprylic acid DL-a-Aminocaprylate DL-a-Aminocaprylic acid DL-alpha-Aminocaprylate DL-Α-aminocaprylate DL-Α-aminocaprylic acid DL-2-Aminooctanoate (+/-)-2-amino-octanoate (+/-)-2-amino-octanoic acid 2-Amino-DL-octanoate 2-Amino-DL-octanoic acid 2-Aminooctanoate 2-Aminooctanoic acid DL-2-Amino-octanoate DL-2-Aminooctanoic acid C8H17NO2 159.2261 159.125928793 2-aminooctanoic acid (+-)-2-aminooctanoic acid 644-90-6 CCCCCCC(N)C(O)=O InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) AKVBCGQVQXPRLD-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids Amino acids Amino fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Medium-chain fatty acids Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Amino fatty acid Carbonyl group Carboxylic acid Fatty acid Fatty acyl Hydrocarbon derivative Medium-chain fatty acid Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Aliphatic acyclic compounds Amino fatty acids alpha-amino fatty acid Solid melting_point 194 - 196 °C water_solubility 19 mg/mL logp -0.99 ALOGPS logs -1.47 ALOGPS logp -0.54 ChemAxon pka_strongest_acidic 2.89 ChemAxon pka_strongest_basic 9.53 ChemAxon iupac 2-aminooctanoic acid ChemAxon average_mass 159.2261 ChemAxon mono_mass 159.125928793 ChemAxon smiles CCCCCCC(N)C(O)=O ChemAxon formula C8H17NO2 ChemAxon inchi InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) ChemAxon inchikey AKVBCGQVQXPRLD-UHFFFAOYSA-N ChemAxon polar_surface_area 63.32 ChemAxon refractivity 43.43 ChemAxon polarizability 18.72 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 2 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 1019 Specdb::MsIr 1020 Specdb::MsIr 1021 Specdb::NmrTwoD 1570 Specdb::NmrOneD 1629 Specdb::CMs 9360 Specdb::CMs 37879 Specdb::CMs 135847 Specdb::CMs 143581 Specdb::CMs 1083122 Specdb::CMs 1083123 Specdb::CMs 1083124 Specdb::MsMs 1381 Specdb::MsMs 1382 Specdb::MsMs 1383 Specdb::MsMs 286666 Specdb::MsMs 286667 Specdb::MsMs 286668 Specdb::MsMs 325309 Specdb::MsMs 325310 Specdb::MsMs 325311 Specdb::MsMs 2235908 Specdb::MsMs 2237459 Specdb::MsMs 2244373 Specdb::MsMs 2245747 Specdb::MsMs 2246458 Specdb::MsMs 2247810 Specdb::MsMs 2248445 Specdb::MsMs 2249944 Specdb::MsMs 2250486 Specdb::MsMs 2251883 Specdb::MsMs 2839923 Specdb::MsMs 2839924 Specdb::MsMs 2839925 Specdb::MsMs 2869296 Specdb::MsMs 2869297 Specdb::MsMs 2869298 Milk Commercial whole milk with 3.25% fat Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. 29291809 FDB022354 62727 69522 75145 CPD-3687 5923 Abderhalden, E. Specific action of enzymes. A contribution to the question of the possibility of determining by means of enzymes whether amino acids of definite configuration occur in nature and especially as constituents of proteins. Z. physiol. Chem. (1923), 130 205-7. Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. 29291809