Ketcher 05052210492D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
   12.1989  -12.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0649  -13.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0649  -12.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309  -12.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7969  -12.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6629  -12.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5290  -12.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3951  -12.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2611  -12.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1271  -12.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  8  9  1  0     0  0
  9 10  1  0     0  0
M  END
> <ID>
CHEBI:188348

> <NAME>
7-methyloctan-1-ol

> <DEFINITION>
A primary alcohol that is octane which is substituted by a methyl group at position 7 and a hydroxy group at position 1. It is a fragrance ingredient.

> <STAR>
3

> <SYNONYM>
isononyl alcohol; Isononanol; 7-methyloctanol; 7-methyl-1-octanol

> <IUPAC_NAME>
7-methyloctan-1-ol

> <FORMULA>
C9H20O

> <MASS>
144.258

> <MONOISOTOPIC_MASS>
144.15142

> <CHARGE>
0

> <SMILES>
CC(C)CCCCCCO

> <INCHI>
InChI=1S/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3

> <INCHIKEY>
QDTDKYHPHANITQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2430-22-0

> <REAXYS_REGISTRY_NUMBER>
1733654

> <CHEMIDPLUS>
2430-22-0

> <NIST_CHEMISTRY_WEBBOOK>
2430-22-0

> <PUBMED_CITATION>
20659642; 27315375; 27551504; 31615683; 33797572; 9216748

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