BMRB

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

Ethyl Heptanoate bmse000550 - Data

Ethyl Heptanoate synonyms

Ethyl heptoate; Ethyl heptylate; Ethyl Heptanoate; Cognac oil; Ethyl oenanthate; Ethyl heptanoate; Grape oil; Heptanoic acid, ethyl ester; Oenanthic ether; Ethyl enanthate; Aether oenanthicus

Wikipedia:

Graphical representations:

ethyl heptanoate image

View large 3D structure

Molecular Formula: C9 H18 O2

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

canonical and isomeric SMILES: CCCCCCC(=O)OCC

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
ethyl heptanoate

PUBCHEM iupac TRADITIONAL NAME
enanthic acid ethyl ester

PUBCHEM iupac CAS NAME
heptanoic acid ethyl ester

PubChem Substance (SID):   85165330   74505   30984690
PubChem Compound (CID):   7797
KEGG: Compound ID   n/a
CAS Registry IDs:   106-30-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   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.

Atom numbering calculated using ALATIS. Citation: 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, https://www.nature.com/articles/sdata201773