3,4-dimethylpent-1-yn-3-ol

• ChemBase ID: 107527
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CC(C)C(C)(O)C#C
• Canonical SMILES: CC(C(C#C)(O)C)C
• InChI: InChI=1S/C7H12O/c1-5-7(4,8)6(2)3/h1,6,8H,2-4H3
• InChIKey: DZNLEQBXXLGELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylpent-1-yn-3-ol
• IUPAC Traditional name: 1-pentyn-3-ol, 3,4-dimethyl-
• Synonyms: Ethynyl isopropyl methyl carbinol; 3,4-Dimethyl-1-pentyn-3-ol; 3,4-DIMETHYL-1-PENTYN-3-OL; 3,4-二甲基-1-戊炔-3-醇

Database IDs

• CAS Number: 1482-15-1
• MDL Number: MFCD00039845
• PubChem SID: 162093810
• PubChem CID: 95483

CALCULATED PROPERTIES

• Acid pKa: 16.341356
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2941529
• LogD (pH = 7.4): 1.2941529
• Log P: 1.2941529
• Molar Refractivity: 33.8941 cm^3
• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133°C
• Flash Point: 40°C(104°F)
• Density: 0.87

Safety Information

• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 94%

DETAILS

MP Biomedicals - 05204076

MP Biomedicals Rare Chemical collection