Mrv0541 03121415282D          

  6  5  0  0  0  0            999 V2000
    4.3648   -2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -3.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -3.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <ID>
CHEBI:77519

> <NAME>
pentan-3-ol

> <DEFINITION>
A secondary alcohol that is pentane substituted by a hydroxy group at position 3. It is produced by plants and is a component of emitted insect sex pheromones.

> <STAR>
3

> <SYNONYM>
sec-pentyl alcohol; sec-pentanol; sec-amyl alcohol; pentanol-3; isoamyl alcohol; diethyl carbinol; 3-Pentyl alcohol; 3-pentanol; 1-ethyl-1-propanol; (C2H5)2CHOH

> <IUPAC_NAME>
pentan-3-ol

> <FORMULA>
C5H12O

> <MASS>
88.14820

> <MONOISOTOPIC_MASS>
88.08882

> <CHARGE>
0

> <SMILES>
CCC(O)CC

> <INCHI>
InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3

> <INCHIKEY>
AQIXEPGDORPWBJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1730964

> <CAS_REGISTRY_NUMBER>
584-02-1

> <REAXYS_REGISTRY_NUMBER>
1730964

> <CHEMIDPLUS>
584-02-1

> <KNAPSACK_ACCESSION>
C00053663

> <NIST_CHEMISTRY_WEBBOOK>
584-02-1

> <WIKIPEDIA_ACCESSION>
3-Pentanol

> <PUBMED_CITATION>
20659631; 21280746; 21619052; 21766958; 23590828; 23698768; 25149655; 26500665; 32674512; 34213330; 36596141; 36770192

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