BMRB

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:

DL-2-Aminocaprylic acid image

Molecular Formula: C8 H17 N O2

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)

canonical and isomeric SMILES: CCCCCCC(C(=O)O)N

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-aminooctanoic acid

PUBCHEM iupac TRADITIONAL NAME
2-aminocaprylic acid

PUBCHEM iupac SYSTEMATIC NAME
2-azanyloctanoic acid

PubChem Substance (SID):   126596867   24853027   85291379
PubChem Compound (CID):   69522
KEGG: Compound ID   n/a
CAS Registry IDs:   644-90-6   2187-07-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 644-90-6   MDL number MFCD00008102   EC Number 211-424-2   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.