4-(trimethylsilyl)but-3-yn-2-ol

• ChemBase ID: 140747
• Molecular Formular: C7H14OSi
• Molecular Mass: 142.27096
• Monoisotopic Mass: 142.0813916
• SMILES: CC(C#C[Si](C)(C)C)O
• Canonical SMILES: CC(C#C[Si](C)(C)C)O
• InChI: InChI=1S/C7H14OSi/c1-7(8)5-6-9(2,3)4/h7-8H,1-4H3
• InChIKey: HJJSDJHRTMFJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trimethylsilyl)but-3-yn-2-ol
• IUPAC Traditional name: 4-(trimethylsilyl)but-3-yn-2-ol
• Synonyms: 4-(Trimethylsilyl)-3-butyn-2-ol; 4-Trimethylsilyl-3-butyn-2-ol; 4-(三甲基硅)-3-丁炔-2-醇; 4-三甲基甲硅烷基-3-丁炔-2-醇

Database IDs

• CAS Number: 6999-19-5
• MDL Number: MFCD00190213
• Beilstein Number: 1923632
• PubChem SID: 24884874; 162234987
• PubChem CID: 2760828

CALCULATED PROPERTIES

• Acid pKa: 14.177489
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9392
• LogD (pH = 7.4): 1.9391999
• Log P: 1.9392
• Molar Refractivity: 35.3246 cm^3
• Polarizability: 16.075596 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-129°C
• Flash Point: 141.8 °F; 57°C(135°F); 61 °C
• Density: 0.846; 0.847 g/mL at 25 °C
• Refractive Index: 1.4460; n20/D 1.446

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H14OSi

DETAILS

Sigma Aldrich - 666955

Packaging
5, 25 g in glass bottle