98451
  CDK     0602212310

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5474   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  1  7  1  0  0  0  0 
  2  7  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:173338

> <NAME>
3-Methylbutyrolactone

> <STAR>
2

> <IUPAC_NAME>
4-methyloxolan-2-one

> <FORMULA>
C5H8O2

> <MASS>
100.117

> <MONOISOTOPIC_MASS>
100.05243

> <CHARGE>
0

> <SMILES>
O1CC(CC1=O)C

> <INCHI>
InChI=1S/C5H8O2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3

> <INCHIKEY>
ALZLTHLQMAFAPA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1679-49-8

> <CHEMIDPLUS>
1679-49-8

$$$$