Ketcher 11191813592D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
   13.1469  -16.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2809  -16.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149  -16.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5488  -16.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828  -16.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8168  -16.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9508  -16.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0129  -16.8215    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
  1  8  1  0     0  0
M  END
> <ID>
CHEBI:43003

> <NAME>
heptan-1-ol

> <DEFINITION>
A primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:88619

> <SYNONYM>
n-heptyl alcohol; n-heptanol-1; n-heptanol; n-heptan-1-ol; hydroxy heptane; heptyl alcohol; heptanol; heptane-1-ol; heptan-1-ol; gentanol; FEMA 2548; enanthyl alcohol; enanthic alcohol; alcohol C-7; 1-hydroxy heptane; 1-heptanol

> <IUPAC_NAME>
heptan-1-ol

> <FORMULA>
C7H16O

> <MASS>
116.202

> <MONOISOTOPIC_MASS>
116.12012

> <CHARGE>
0

> <SMILES>
C(CCCCCC)O

> <INCHI>
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

> <INCHIKEY>
BBMCTIGTTCKYKF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1731686

> <CAS_REGISTRY_NUMBER>
111-70-6

> <CHEMIDPLUS>
111-70-6

> <KNAPSACK_ACCESSION>
C00035700

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA05000122

> <METACYC_ACCESSION>
CPD-9057

> <NIST_CHEMISTRY_WEBBOOK>
111-70-6

> <PDBECHEM_ACCESSION>
HE4

> <WIKIPEDIA_ACCESSION>
1-Heptanol

> <PUBMED_CITATION>
15279990; 16320719; 20055983; 20120041; 34710478; 37626879; 37769558

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