undecane-1,11-dithiol

• ChemBase ID: 140356
• Molecular Formular: C11H24S2
• Molecular Mass: 220.43826
• Monoisotopic Mass: 220.13194277
• SMILES: C(CCCCCS)CCCCCS
• Canonical SMILES: SCCCCCCCCCCCS
• InChI: InChI=1S/C11H24S2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2
• InChIKey: ODMTYGIDMVZUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecane-1,11-dithiol
• IUPAC Traditional name: undecane-1,11-dithiol
• Synonyms: 1,11-Undecanedithiol; 1,11-十一烷二硫醇

Database IDs

• CAS Number: 63476-06-2
• MDL Number: MFCD09836215
• PubChem SID: 162234600
• PubChem CID: 12351200

CALCULATED PROPERTIES

• Acid pKa: 9.899794
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.983347
• LogD (pH = 7.4): 4.9820886
• Log P: 4.9833627
• Molar Refractivity: 68.3278 cm^3
• Polarizability: 27.134617 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.9333 g/mL at 25 °C
• Refractive Index: n20/D 1.4983

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: HSCH2(CH2)9CH2SH

DETAILS

Sigma Aldrich - 674281

Packaging
250 mg in glass bottle