hex-5-ene-1,2-diol

• ChemBase ID: 90082
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: OCC(CCC=C)O
• Canonical SMILES: OC(CO)CCC=C
• InChI: InChI=1S/C6H12O2/c1-2-3-4-6(8)5-7/h2,6-8H,1,3-5H2
• InChIKey: WGTGQGJDNAGBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-ene-1,2-diol
• IUPAC Traditional name: hex-5-ene-1,2-diol
• Synonyms: 1,2-Dihydroxyhex-5-ene; Hex-5-ene-1,2-diol, tech

Database IDs

• CAS Number: 36842-44-1
• MDL Number: MFCD00010734
• PubChem SID: 162076937
• PubChem CID: 2736512

CALCULATED PROPERTIES

• Acid pKa: 14.262525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.31556767
• LogD (pH = 7.4): 0.3155676
• Log P: 0.31556767
• Molar Refractivity: 32.7425 cm^3
• Polarizability: 12.780625 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant