Ketcher 01072013432D 1   1.00000     0.00000     0

 10 10  0     0  0            999 V2000
   11.3484  -13.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1502  -14.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687  -12.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4892  -13.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9831  -13.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6848  -12.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343  -13.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9550  -13.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552  -13.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8607  -13.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  5  8  2  0     0  0
  7  9  1  0     0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
M  END
> <ID>
CHEBI:145738

> <NAME>
gamma-octalactone

> <DEFINITION>
A γ-lactone that is oxolan-2-one substituted by a butyl group at position 5. It is a volatile compound found in peaches, mangoes, beef and ham.

> <STAR>
3

> <SYNONYM>
octano-1,4-lactone; octan-4-olide; gamma-octanoic lactone; gamma-octalactone; gamma-octalactone; gamma-n-butyl-gamma-butyrolactone; gamma-butylbutyrolactone; gamma-butyl-gamma-butyrolactone; dihydro-5-butyl-2(3H)-furanone; 8-oxo-5-octanolide; 5-butyloxolan-2-one; 5-butyldihydro-2(3H)-furanone; 4-octanolide; 4-butyl-gamma-butyrolactone

> <IUPAC_NAME>
5-butyldihydrofuran-2(3H)-one

> <FORMULA>
C8H14O2

> <MASS>
142.198

> <MONOISOTOPIC_MASS>
142.09938

> <CHARGE>
0

> <SMILES>
C1(OC(=O)CC1)CCCC

> <INCHI>
InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3

> <INCHIKEY>
IPBFYZQJXZJBFQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
104-50-7

> <REAXYS_REGISTRY_NUMBER>
111677

> <CHEMIDPLUS>
104-50-7

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07040016

> <NIST_CHEMISTRY_WEBBOOK>
104-50-7

> <PUBMED_CITATION>
19154158; 19228057; 19390894; 21535590; 21823126; 22438014

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