Ketcher 06172111102D 1   1.00000     0.00000     0

  9  9  0     0  0            999 V2000
   12.9190   -9.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9191   -9.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101   -8.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2282   -8.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4193   -8.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6922   -8.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8262   -8.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9601   -8.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0942   -8.1894    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
M  END
> <ID>
CHEBI:89750

> <NAME>
2-butylfuran

> <DEFINITION>
A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a butyl group. It is a constituent found in several plant species and some cooked foods.

> <STAR>
3

> <SYNONYM>
2-n-butyl furan; 2-butyl-furan

> <IUPAC_NAME>
2-butylfuran

> <FORMULA>
C8H12O

> <MASS>
124.183

> <MONOISOTOPIC_MASS>
124.08882

> <CHARGE>
0

> <SMILES>
CCCCC1=CC=CO1

> <INCHI>
InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3

> <INCHIKEY>
NWZIYQNUCXUJJJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
4466-24-4

> <CHEMIDPLUS>
4466-24-4

> <NIST_CHEMISTRY_WEBBOOK>
4466-24-4

> <AGRICOLA_CITATION>
IND601125826; IND605249968; IND607177844

> <PUBMED_CITATION>
17314143; 24421258; 29412906

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