BMRB

Biological Magnetic Resonance Data Bank


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

Epsilon-caprolactone

Epsilon-caprolactone bmse000493 - Data

Epsilon-caprolactone synonyms

oxepan-2-one; 6-Hydroxyhexan-6-olide; hexan-6-olide; 6-Caprolactone monomer; epsilon-Caprolactone; epsilon-Caprolactone monomer; Caprolactone; Hexanoic acid, epsilon-lactone; .epsilon.-Caprolactone; 6-Hexanolide; 6-hexanolide

Wikipedia:

Graphical representations:

Epsilon-caprolactone image

View large 3D structure

Molecular Formula: C6 H10 O2

Natural Isotopic Abundance Mass: 114.1424

Mono-Isotopic Molecular Masses:

  • C12N14: 114.0680795652
  • C13N14: 120.088208592
  • C12N15: 114.0680795652
  • C13N15: 120.088208592

InChI String: InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2

canonical and isomeric SMILES: C1CCC(=O)OCC1

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
oxepan-2-one

PUBCHEM iupac CAS NAME
2-oxepanone

PubChem Substance (SID):   85165276   4993   7493738
PubChem Compound (CID):   10401
KEGG: Compound ID   C01880
CAS Registry IDs:   502-44-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 21510_FLUKA   ChEBI CHEBI:17915   EPA DSSTox 27160   ChemSpider 13450342   NMRShiftDB 20027529   ChemDB 6660669   Thomson Pharma 00277050   NIST Chemistry WebBook 4001303768   MMCD cq_01208   MDL MFCD00003267

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