Ketcher 10252311412D 1   1.00000     0.00000     0

  9  8  0     0  0            999 V2000
   15.9659   -6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1000   -6.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2338   -6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3678   -6.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016   -6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356   -6.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7696   -6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037   -6.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3678   -7.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  4  9  1  0     0  0
M  END
> <ID>
CHEBI:197503

> <NAME>
octan-4-ol

> <DEFINITION>
A secondary alcohol that is octane substituted by a hydroxy group at position 4.

> <STAR>
3

> <SYNONYM>
n-octan-4-ol; butylpropylcarbinol; butyl propyl carbinol; 4-octyl alcohol; 4-octanol; 4-hydroxyoctane

> <IUPAC_NAME>
octan-4-ol

> <FORMULA>
C8H18O

> <MASS>
130.231

> <MONOISOTOPIC_MASS>
130.13577

> <CHARGE>
0

> <SMILES>
CCCCC(O)CCC

> <INCHI>
InChI=1S/C8H18O/c1-3-5-7-8(9)6-4-2/h8-9H,3-7H2,1-2H3

> <INCHIKEY>
WOFPPJOZXUTRAU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
589-62-8

> <REAXYS_REGISTRY_NUMBER>
1719296

> <NIST_CHEMISTRY_WEBBOOK>
589-62-8

> <PUBMED_CITATION>
10901696; 11950291; 12714082; 2742496; 34693949

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