3-methylnon-1-yn-3-ol

• ChemBase ID: 295911
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CCCCCCC(C)(C#C)O
• Canonical SMILES: CCCCCCC(C#C)(O)C
• InChI: InChI=1S/C10H18O/c1-4-6-7-8-9-10(3,11)5-2/h2,11H,4,6-9H2,1,3H3
• InChIKey: VQUXVWMAXIQKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylnon-1-yn-3-ol
• IUPAC Traditional name: 3-methylnon-1-yn-3-ol
• Synonyms: Ethynyl n-hexyl methyl carbinol; 3-Methyl-1-nonyn-3-ol; 3-甲基-1-壬炔-3-醇

Database IDs

• CAS Number: 5430-01-3
• MDL Number: MFCD00041582
• Beilstein Number: 1750318
• PubChem SID: 180681442
• PubChem CID: 225150

CALCULATED PROPERTIES

• Acid pKa: 15.888899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7074547
• LogD (pH = 7.4): 2.7074547
• Log P: 2.7074547
• Molar Refractivity: 47.8265 cm^3
• Polarizability: 18.679144 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88°C/15mm
• Refractive Index: 1.4430

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%