bmse000493 Epsilon-caprolactone at BMRB

Epsilon-caprolactone

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: C12N14: 114.0680795652; C13N14: 120.088208592; C12N15: 114.0680795652; C13N15: 120.088208592

Epsilon-caprolactone

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.