Marvin  01210911262D          

  8  8  0  0  0  0            999 V2000
    0.0000    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
M  END
> <ID>
CHEBI:17915

> <NAME>
hexano-6-lactone

> <DEFINITION>
A ?-lactone that is oxepane substituted by an oxo group at position 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20720; CHEBI:2186; CHEBI:12214

> <SYNONYM>
hexanoic acid, epsilon-lactone; hexano-6-lactone; hexano-6-lactone; hexano-6-lactone; hexan-6-olide; epsilon-caprolactone monomer; epsilon-Caprolactone; caprolactone; 6-hydroxyhexanoic acid, epsilon-lactone; 6-hydroxyhexanoic acid lactone; 6-Hexanolide; 6-Hexanolide; 6-hexanolactone; 2-oxohexamethylene oxide; 2-Oxepanone; 2-oxacycloheptanone; 1-Oxa-2-oxocycloheptane; 1,6-hexanolide

> <IUPAC_NAME>
oxepan-2-one

> <FORMULA>
C6H10O2

> <MASS>
114.14240

> <MONOISOTOPIC_MASS>
114.06808

> <CHARGE>
0

> <SMILES>
O=C1CCCCCO1

> <INCHI>
InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2

> <INCHIKEY>
PAPBSGBWRJIAAV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
106919

> <CAS_REGISTRY_NUMBER>
502-44-3

> <GMELIN_REGISTRY_NUMBER>
675457

> <REAXYS_REGISTRY_NUMBER>
106919

> <CHEMIDPLUS>
502-44-3

> <KEGG_COMPOUND_ACCESSION>
C01880

> <METACYC_ACCESSION>
CPD-101

> <NIST_CHEMISTRY_WEBBOOK>
502-44-3

> <WIKIPEDIA_ACCESSION>
Caprolactone

> <PUBMED_CITATION>
24453135

$$$$