(3E)-2,6-dimethylocta-3,7-diene-2,6-diol

• ChemBase ID: 304725
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CC(/C=C/CC(C=C)(C)O)(C)O
• Canonical SMILES: C=CC(C/C=C/C(O)(C)C)(O)C
• InChI: InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+
• InChIKey: QEOHJVNDENHRCH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2,6-dimethylocta-3,7-diene-2,6-diol
• IUPAC Traditional name: (3E)-2,6-dimethylocta-3,7-diene-2,6-diol
• Synonyms: 2,6-Dimethyl-3,7-octadiene-2,6-diol

Database IDs

• CAS Number: 51276-34-7

CALCULATED PROPERTIES

• Acid pKa: 17.781254
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.375943
• LogD (pH = 7.4): 1.3759431
• Log P: 1.3759431
• Molar Refractivity: 52.1553 cm^3
• Polarizability: 19.905123 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 96.0