Marvin  02220817582D          

  7  7  0  0  0  0            999 V2000
   -0.3822    0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    1.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    1.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.4367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4327    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <ID>
CHEBI:48569

> <NAME>
gamma-valerolactone

> <DEFINITION>
A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a methyl group at position 5. It has been found in the urine samples of humans exposed to n-hexane.

> <STAR>
3

> <SYNONYM>
gamma-Pentanolactone; gamma-Pentalactone; dihydro-5-methyl-2(3H)-furanone; 4-Valerolactone; 4-Pentanolide; 4-Methyl-gamma-butyrolactone; 4-Methyl-4-hydroxybutanoic acid lactone; 4-Hydroxyvaleric acid lactone; 4-Hydroxypentanoic acid lactone

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

> <FORMULA>
C5H8O2

> <MASS>
100.11582

> <MONOISOTOPIC_MASS>
100.05243

> <CHARGE>
0

> <SMILES>
CC1CCC(=O)O1

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

> <INCHIKEY>
GAEKPEKOJKCEMS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
80420

> <CAS_REGISTRY_NUMBER>
108-29-2

> <REAXYS_REGISTRY_NUMBER>
80420

> <CHEMIDPLUS>
108-29-2

> <NIST_CHEMISTRY_WEBBOOK>
108-29-2

> <WIKIPEDIA_ACCESSION>
Gamma-Valerolactone

> <PUBMED_CITATION>
23486087; 7470400

$$$$