Ketcher 06172115282D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   12.9192   -9.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9192   -9.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102   -8.6894    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
   17.6924   -8.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8264   -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
   18.5584   -8.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4244   -8.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2904   -8.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1564   -8.6896    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
 11 12  1  0     0  0
 12 13  1  0     0  0
M  END
> <ID>
CHEBI:87592

> <NAME>
2-octylfuran

> <DEFINITION>
A member of the class of furans that is furan substituted by an octyl group at position 2.

> <STAR>
3

> <SYNONYM>
2-octyl-furan; 2-n-octylfuran

> <IUPAC_NAME>
2-octylfuran

> <FORMULA>
C12H20O

> <MASS>
180.291

> <MONOISOTOPIC_MASS>
180.15142

> <CHARGE>
0

> <SMILES>
CCCCCCCCC1=CC=CO1

> <INCHI>
InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3

> <INCHIKEY>
RADIRWIUSSENFC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
4179-38-8

> <REAXYS_REGISTRY_NUMBER>
1238030

> <CHEMIDPLUS>
4179-38-8

> <NIST_CHEMISTRY_WEBBOOK>
4179-38-8

> <PUBMED_CITATION>
29373560; 33552301

$$$$