(5E)-oct-5-en-2-ol

• ChemBase ID: 175798
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: C(CC/C=C/CC)(O)C
• Canonical SMILES: CC/C=C/CCC(O)C
• InChI: InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+
• InChIKey: LZHHQGKEJNRBAZ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-oct-5-en-2-ol
• IUPAC Traditional name: (5E)-oct-5-en-2-ol
• Synonyms: (E)-5-Octen-2-ol

Database IDs

• CAS Number: 89122-05-4
• PubChem SID: 164231708
• PubChem CID: 6538257

CALCULATED PROPERTIES

• Acid pKa: 17.804716
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1936812
• LogD (pH = 7.4): 2.1936812
• Log P: 2.1936812
• Molar Refractivity: 41.4733 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O239200

(E)-5-Octen-2-ol is an aliphatic alcohol used as a reagent in hydroperoxide cyclization reactions.

REFERENCES

• Porter, N.A. et al.: J. Org. Chem., 49, 1345 (1984)