2,4,6-trimethylhepta-1,6-dien-4-ol

• ChemBase ID: 295579
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC(=C)CC(C)(CC(=C)C)O
• Canonical SMILES: CC(=C)CC(CC(=C)C)(O)C
• InChI: InChI=1S/C10H18O/c1-8(2)6-10(5,11)7-9(3)4/h11H,1,3,6-7H2,2,4-5H3
• InChIKey: METKJWMTLIYYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylhepta-1,6-dien-4-ol
• IUPAC Traditional name: 2,4,6-trimethylhepta-1,6-dien-4-ol
• Synonyms: Diisobutenyl methyl carbinol; 2,4,6-Trimethyl-1,6-heptadien-4-ol; 2,4,6-三甲基-1,6-庚二烯-4-醇

Database IDs

• CAS Number: 79604-66-3
• MDL Number: MFCD00026060
• PubChem SID: 180681110
• PubChem CID: 144898

CALCULATED PROPERTIES

• Acid pKa: 19.802134
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.348311
• LogD (pH = 7.4): 2.3483112
• Log P: 2.3483112
• Molar Refractivity: 48.9691 cm^3
• Polarizability: 19.314552 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%