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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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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
Molecular Formula: C6 H10 O2
Natural Isotopic Abundance Mass: 114.1424
Mono-Isotopic Molecular Masses:
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
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