Ketcher 10252310252D 1   1.00000     0.00000     0

  7  6  0     0  0            999 V2000
   18.0153   -4.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8812   -4.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7471   -4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6130   -4.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4790   -4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3449   -4.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2110   -4.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  6  7  1  0     0  0
M  END
> <ID>
CHEBI:87393

> <NAME>
hexan-1-ol

> <DEFINITION>
A primary alcohol that is hexane substituted by a hydroxy group at position 1.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:87439; CHEBI:43057

> <SYNONYM>
pentylcarbinol; n-hexyl alcohol; n-hexanol; n-hexan-1-ol; hexyl alcohol; hexanol-(1); hexanol; hexan-1-ol; caproyl alcohol; Caproic alcohol; C6 alcohol; amylcarbinol; alcohol(C6); alcohol C-6; 1-hydroxyhexane; 1-hexyl alcohol; 1-hexanol

> <IUPAC_NAME>
hexan-1-ol

> <FORMULA>
C6H14O

> <MASS>
102.177

> <MONOISOTOPIC_MASS>
102.10447

> <CHARGE>
0

> <SMILES>
CCCCCCO

> <INCHI>
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

> <INCHIKEY>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
111-27-3

> <REAXYS_REGISTRY_NUMBER>
969167

> <CHEMIDPLUS>
111-27-3

> <KNAPSACK_ACCESSION>
C00000358

> <METACYC_ACCESSION>
HEXANOL-CMPD

> <NIST_CHEMISTRY_WEBBOOK>
111-27-3

> <PDBECHEM_ACCESSION>
HE2

> <WIKIPEDIA_ACCESSION>
1-Hexanol

> <PUBMED_CITATION>
20055983; 24508043; 24634069; 29402559; 29431748; 35547160; 35568911; 36087769; 36374655; 37110426; 37628096

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