2-methylhex-3-yn-2-ol

• ChemBase ID: 137905
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CCC#CC(C)(C)O
• Canonical SMILES: CCC#CC(O)(C)C
• InChI: InChI=1S/C7H12O/c1-4-5-6-7(2,3)8/h8H,4H2,1-3H3
• InChIKey: SPLYFWRRAFIWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhex-3-yn-2-ol
• IUPAC Traditional name: 2-methylhex-3-yn-2-ol
• Synonyms: 2-Methyl-3-hexyn-2-ol; 2-甲基-3-己炔-2-醇

Database IDs

• CAS Number: 5075-33-2
• MDL Number: MFCD00046577
• PubChem SID: 24872959; 162232166
• PubChem CID: 4066093

CALCULATED PROPERTIES

• Acid pKa: 15.227905
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6876564
• LogD (pH = 7.4): 1.6876564
• Log P: 1.6876564
• Molar Refractivity: 35.0003 cm^3
• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144 °C(lit.)
• Density: 0.856 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.44(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C2H5C≡CC(CH3)2OH