Ketcher 10242315352D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
   13.3089  -14.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1697  -15.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4482  -15.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0373  -14.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5806  -14.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9050  -15.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128  -15.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3089  -13.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  1  8  1  0     0  0
M  END
> <ID>
CHEBI:165516

> <NAME>
heptan-4-ol

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

> <STAR>
3

> <SYNONYM>
n-heptan-4-ol; heptanol-4; dipropylcarbinol; di-n-propylcarbinol; 4-hydroxyheptane; 4-heptyl alcohol; 4-heptanol; 1-propylbutyl alcohol

> <IUPAC_NAME>
heptan-4-ol

> <FORMULA>
C7H16O

> <MASS>
116.204

> <MONOISOTOPIC_MASS>
116.12012

> <CHARGE>
0

> <SMILES>
CCCC(O)CCC

> <INCHI>
InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3

> <INCHIKEY>
YVBCULSIZWMTFY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
589-55-9

> <REAXYS_REGISTRY_NUMBER>
1731665

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA05000484

> <NIST_CHEMISTRY_WEBBOOK>
589-55-9

> <AGRICOLA_CITATION>
IND608026418

> <PUBMED_CITATION>
23282483; 32050669; 3718225

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