Biological Magnetic Resonance Data Bank

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

Ethyl Heptanoate

Graphical representations:


View large 3D structure

Molecular Formula: C9H18O2

Natural Isotopic Abundance Mass: 158.23802

Mono-Isotopic Molecular Masses:

  • C12N14: 158.130679822
  • C13N14: 167.1608733622
  • C12N15: 158.130679822
  • C13N15: 167.1608733622

InChI string: InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3

PubChem Compound (CID): 7797
CAS Registry number: 106-30-9
Sigma-Aldrich: 112364_ALDRICH
ChemIDplus: 000106309
ChemSpider: 13722111
EINECS: 203-382-9
CCRIS: 1344
DTP/NCI: 8891
EPA DSSTox: 45869
ZINC: ZINC01648312
Beilstein Handbook Reference: 4-02-00-00960
ChemDB: 6529786
NIST Chemistry WebBook: 954101375
MMCD: cq_10795
MDL: MFCD00009538

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,