oct-2-en-4-ol

• ChemBase ID: 108605
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCCC(O)/C=C/C
• Canonical SMILES: CCCCC(/C=C/C)O
• InChI: InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h4,6,8-9H,3,5,7H2,1-2H3
• InChIKey: WGDUEFYADBRNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-2-en-4-ol
• IUPAC Traditional name: 2-octen-4-ol
• Synonyms: 2-OCTEN-4-OL

Database IDs

• CAS Number: 4798-61-2
• PubChem SID: 162088910
• PubChem CID: 5366203

CALCULATED PROPERTIES

• Acid pKa: 17.740377
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4275424
• LogD (pH = 7.4): 2.4275424
• Log P: 2.4275424
• Molar Refractivity: 41.2423 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208033

MP Biomedicals Rare Chemical collection