undecane-1-thiol

• ChemBase ID: 148255
• Molecular Formular: C11H24S
• Molecular Mass: 188.37326
• Monoisotopic Mass: 188.15987177
• SMILES: CCCCCCCCCCCS
• Canonical SMILES: CCCCCCCCCCCS
• InChI: InChI=1S/C11H24S/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
• InChIKey: CCIDWXHLGNEQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecane-1-thiol
• IUPAC Traditional name: 1-undecanethiol
• Synonyms: 1-UDT; 11-Mercapto-1-undecanol; Undecyl Mercaptan; 1-Undecanethiol; 11-巯基-1-十一醇; 十一烷基硫醇; 1-十一烷硫醇

Database IDs

• CAS Number: 5332-52-5
• MDL Number: MFCD00022097
• PubChem SID: 162242431; 24873504
• PubChem CID: 62570

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.168664
• LogD (pH = 7.4): 5.168035
• Log P: 5.168672
• Molar Refractivity: 60.3705 cm^3
• Polarizability: 24.095316 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 103-104 °C/3 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.841 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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: 98%
• Linear Formula: CH3(CH2)10SH

DETAILS

Sigma Aldrich - 510467

Application
Used to form hydrophilic SAMs and in mixed SAMs as spacers to provide a hydrophilic background. Also can be used to reduce non-specific protein adsorption.
Packaging
5 g in glass bottle