Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

DL-2-Aminocaprylic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C8H17NO2

Natural Isotopic Abundance Mass: 159.22608

Mono-Isotopic Molecular Masses:

  • C12N14: 159.1259287951
  • C13N14: 167.1527674975
  • C12N15: 160.1229636883
  • C13N15: 168.1498023907

InChI string: InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1

PubChem Compound (CID): 69522
CAS Registry number: 644-90-6
MDL number: MFCD00008102
EC Number: 211-424-2
CAS Registry number: 644-90-6 2187-07-7
Sigma-Aldrich: 217700_ALDRICH
EINECS: 211-424-2
LipidMAPS: LMFA01100056
ChemDB: 6680153
ChemIDplus: 000644906
NIST Chemistry WebBook: 2226804492

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,