2-(propan-2-ylsulfanyl)ethan-1-ol

• ChemBase ID: 58169
• Molecular Formular: C5H12OS
• Molecular Mass: 120.21318
• Monoisotopic Mass: 120.060886
• SMILES: CC(C)SCCO
• Canonical SMILES: OCCSC(C)C
• InChI: InChI=1S/C5H12OS/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3
• InChIKey: QGONIKZRWOOHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-(isopropylsulfanyl)ethanol
• Synonyms: 2-(Isopropylthio)ethanol; 2-Hydroxyethyl isopropyl sulfide; 2-(Isopropylthio)ethanol; 2-羟基乙基异丙基硫醚

Database IDs

• CAS Number: 40811-49-2
• EC Number: 255-090-6
• MDL Number: MFCD00014038
• Beilstein Number: 1697233
• PubChem SID: 162062932
• PubChem CID: 101268

CALCULATED PROPERTIES

• Acid pKa: 15.543678
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8396191
• LogD (pH = 7.4): 0.8396191
• Log P: 0.8396191
• Molar Refractivity: 34.653 cm^3
• Polarizability: 13.620039 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 191-192°C
• Flash Point: 94°C(201°F)
• Density: 0.979
• Refractive Index: 1.4780

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P261-P280-P305+P351+P338-P309-P310

Product Information

• Purity: 98+%