4-methylpent-1-yn-3-ol

• ChemBase ID: 108473
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CC(C)C(O)C#C
• Canonical SMILES: OC(C(C)C)C#C
• InChI: InChI=1S/C6H10O/c1-4-6(7)5(2)3/h1,5-7H,2-3H3
• InChIKey: UTIFIONYBLSHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpent-1-yn-3-ol
• IUPAC Traditional name: 4-methylpent-1-yn-3-ol
• Synonyms: 4-METHYL-1-PENTYN-3-OL; Ethynyl isopropyl carbinol; 4-Methyl-1-pentyn-3-ol; 4-甲基-1-戊炔-3-醇

Database IDs

• CAS Number: 565-68-4
• EC Number: 209-287-9
• MDL Number: MFCD00039847
• Beilstein Number: 1698762
• PubChem SID: 162106210
• PubChem CID: 98279

CALCULATED PROPERTIES

• Acid pKa: 15.488873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0135763
• LogD (pH = 7.4): 1.0135763
• Log P: 1.0135763
• Molar Refractivity: 29.2559 cm^3
• Polarizability: 11.301622 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-134°C
• Flash Point: 41°C(105°F)
• Density: 0.929
• Refractive Index: 1.4360

Safety Information

• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 23
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P261

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05207481

MP Biomedicals Rare Chemical collection