Marvin  02141212002D          

  7  6  0  0  0  0            999 V2000
    6.9412   -4.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557   -4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702   -4.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0846   -4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7991   -4.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5136   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557   -3.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <ID>
CHEBI:63910

> <NAME>
4-methylpentan-1-ol

> <DEFINITION>
A primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4.

> <STAR>
3

> <SYNONYM>
Isohexyl alcohol; Isohexanol; iso-Hexanol; 4-Methylpentanol; 4-methylpentan-1-ol; 4-Methyl-1-pentanol; 2-Methyl-5-pentanol

> <IUPAC_NAME>
4-methylpentan-1-ol

> <FORMULA>
C6H14O

> <MASS>
102.17480

> <MONOISOTOPIC_MASS>
102.10447

> <CHARGE>
0

> <SMILES>
CC(C)CCCO

> <INCHI>
InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3

> <INCHIKEY>
PCWGTDULNUVNBN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1320-98-5

> <REAXYS_REGISTRY_NUMBER>
1731303

> <CHEMIDPLUS>
626-89-1

> <NIST_CHEMISTRY_WEBBOOK>
626-89-1

> <WIKIPEDIA_ACCESSION>
4-Methylpentan-1-ol

> <PUBMED_CITATION>
1616394

$$$$