3-methyldodec-1-yn-3-ol

• ChemBase ID: 295806
• Molecular Formular: C13H24O
• Molecular Mass: 196.32906
• Monoisotopic Mass: 196.18271539
• SMILES: CCCCCCCCCC(C)(C#C)O
• Canonical SMILES: CCCCCCCCCC(C#C)(O)C
• InChI: InChI=1S/C13H24O/c1-4-6-7-8-9-10-11-12-13(3,14)5-2/h2,14H,4,6-12H2,1,3H3
• InChIKey: INASARODRJUTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyldodec-1-yn-3-ol
• IUPAC Traditional name: 3-methyldodec-1-yn-3-ol
• Synonyms: Ethynyl methyl n-nonyl carbinol; 3-Methyl-1-dodecyn-3-ol; 3-甲基-1-十二炔-3-醇

Database IDs

• CAS Number: 24424-78-0
• MDL Number: MFCD00041583
• Beilstein Number: 1760729
• PubChem SID: 180681337
• PubChem CID: 21908640

CALCULATED PROPERTIES

• Acid pKa: 15.888899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0411606
• LogD (pH = 7.4): 4.0411606
• Log P: 4.0411606
• Molar Refractivity: 61.6295 cm^3
• Polarizability: 24.21635 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/7mm
• Density: 0.840
• Refractive Index: 1.4470

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%