Ketcher 06172113382D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
   12.9191   -9.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9192   -9.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102   -8.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2283   -8.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4194   -8.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6923   -8.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8263   -8.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9603   -8.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0943   -8.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5583   -8.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243   -8.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  5  4  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
  4  9  1  0     0  0
  6 10  1  0     0  0
 10 11  1  0     0  0
M  END
> <ID>
CHEBI:171966

> <NAME>
2-hexylfuran

> <DEFINITION>
A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a hexyl group.

> <STAR>
3

> <SYNONYM>
2-n-hexylfuran; 2-hexyl-furan; 2-hexyl furan

> <IUPAC_NAME>
2-hexylfuran

> <FORMULA>
C10H16O

> <MASS>
152.237

> <MONOISOTOPIC_MASS>
152.12012

> <CHARGE>
0

> <SMILES>
CCCCCCC1=CC=CO1

> <INCHI>
InChI=1S/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3

> <INCHIKEY>
XBLCAKKYMZVLPU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3777-70-6

> <CHEMIDPLUS>
3777-70-6

> <NIST_CHEMISTRY_WEBBOOK>
3777-70-6

> <AGRICOLA_CITATION>
IND44612730

> <PUBMED_CITATION>
21928831

$$$$