4-ethynyl-2,6-dimethylheptan-4-ol

• ChemBase ID: 302286
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: CC(C)CC(CC(C)C)(C#C)O
• Canonical SMILES: CC(CC(CC(C)C)(C#C)O)C
• InChI: InChI=1S/C11H20O/c1-6-11(12,7-9(2)3)8-10(4)5/h1,9-10,12H,7-8H2,2-5H3
• InChIKey: CSNWKQHTZXPWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-2,6-dimethylheptan-4-ol
• IUPAC Traditional name: 4-ethynyl-2,6-dimethylheptan-4-ol
• Synonyms: Ethynyl diisobutyl carbinol; 3-Isobutyl-5-methyl-1-hexyn-3-ol; 4-Ethynyl-2,6-dimethyl-4-heptanol; 4-乙炔基-2,6-二甲基-4-庚醇

Database IDs

• CAS Number: 10562-68-2
• EC Number: 000-000-0
• MDL Number: MFCD00041605
• Beilstein Number: 1752640

CALCULATED PROPERTIES

• Acid pKa: 17.350077
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.914878
• LogD (pH = 7.4): 2.914878
• Log P: 2.914878
• Molar Refractivity: 52.2457 cm^3
• Polarizability: 20.524656 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84°C/18mm
• Refractive Index: 1.4420

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%