2-methyloct-5-yn-4-ol

• ChemBase ID: 302298
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: CCC#CC(CC(C)C)O
• Canonical SMILES: CCC#CC(CC(C)C)O
• InChI: InChI=1S/C9H16O/c1-4-5-6-9(10)7-8(2)3/h8-10H,4,7H2,1-3H3
• InChIKey: YBGQRUFRRPFNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloct-5-yn-4-ol
• IUPAC Traditional name: 2-methyloct-5-yn-4-ol
• Synonyms: 2-Methyl-5-octyn-4-ol; 2-甲基-5-辛炔-4-醇

Database IDs

• CAS Number: 60657-70-7
• MDL Number: MFCD00041690
• Beilstein Number: 8899472

CALCULATED PROPERTIES

• Acid pKa: 15.537792
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.66119
• LogD (pH = 7.4): 2.6611898
• Log P: 2.66119
• Molar Refractivity: 44.0357 cm^3
• Polarizability: 16.833944 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 78°C(172°F)
• Density: 0.855
• Refractive Index: 1.4490

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 97%