6-sulfanylhexan-1-ol

• ChemBase ID: 143405
• Molecular Formular: C6H14OS
• Molecular Mass: 134.23976
• Monoisotopic Mass: 134.07653607
• SMILES: C(CCCS)CCO
• Canonical SMILES: OCCCCCCS
• InChI: InChI=1S/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
• InChIKey: UGZAJZLUKVKCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-sulfanylhexan-1-ol
• IUPAC Traditional name: 6-sulfanylhexan-1-ol
• Synonyms: 6-Hydroxy-1-hexanethiol; 6-MCH; MCH; 6-Mercaptohexan-1-ol; 6-Mercaptohexanol; 6-Mercapto-1-hexanol; 6-巯基己-1-醇; 6-巯基己醇; 6-巯基-1-己醇

Database IDs

• CAS Number: 1633-78-9
• MDL Number: MFCD00068552
• Beilstein Number: 1846871
• PubChem SID: 24868602; 162237625; 24882873
• PubChem CID: 560126

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.200824
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.509142
• LogD (pH = 7.4): 1.508513
• Log P: 1.50915
• Molar Refractivity: 39.2942 cm^3
• Polarizability: 15.454952 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 225 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.981 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.486(lit.); n20/D 1.487

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 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

Product Information

• Purity: ≥97.0% (GC); 97%; 99%
• Grade: purum
• Linear Formula: HS(CH2)6OH

DETAILS

Sigma Aldrich - 725226

Application
This compound is used to produce hydrophilic SAMs. The resulting monolayers which are terminated with alcohols can be further functionalized1 with various groups even when attached to gold nanoclusters.2
Packaging
1 g in glass bottle

Sigma Aldrich - 451088

Packaging
5, 25 mL in glass bottle