3-(trimethylsilyl)propane-1,2-diol

• ChemBase ID: 151534
• Molecular Formular: C6H16O2Si
• Molecular Mass: 148.27554
• Monoisotopic Mass: 148.09195628
• SMILES: C[Si](C)(C)CC(CO)O
• Canonical SMILES: OCC(C[Si](C)(C)C)O
• InChI: InChI=1S/C6H16O2Si/c1-9(2,3)5-6(8)4-7/h6-8H,4-5H2,1-3H3
• InChIKey: GNKKKKDUZKUFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trimethylsilyl)propane-1,2-diol
• IUPAC Traditional name: 3-(trimethylsilyl)propane-1,2-diol
• Synonyms: 3-(Trimethylsilyl)-1,2-propanediol; 3-(三甲基硅基)-1,2-丙二醇

Database IDs

• CAS Number: 119235-89-1
• MDL Number: MFCD00274304
• PubChem SID: 24869021; 162245687
• PubChem CID: 4105497

CALCULATED PROPERTIES

• Acid pKa: 14.1011915
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6043
• LogD (pH = 7.4): 0.6042999
• Log P: 0.6043
• Molar Refractivity: 34.6544 cm^3
• Polarizability: 15.96544 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206 °C(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 0.94 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3)3SiCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 455075

Packaging
5 g in glass bottle