2-(butan-2-yldisulfanyl)butane

• ChemBase ID: 108292
• Molecular Formular: C8H18S2
• Molecular Mass: 178.35852
• Monoisotopic Mass: 178.08499258
• SMILES: CCC(C)SSC(C)CC
• Canonical SMILES: CCC(SSC(CC)C)C
• InChI: InChI=1S/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3
• InChIKey: QTWKINKGAHTPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yldisulfanyl)butane
• IUPAC Traditional name: 2-(sec-butyldisulfanyl)butane
• Synonyms: Di-sec-butyl disulfide; DI-sec-BUTYL DISULFIDE; sec-Butyl disulfide; 二仲丁基二硫醚; 二仲丁基双硫

Database IDs

• CAS Number: 5943-30-6
• EC Number: 227-702-1
• MDL Number: MFCD00009331
• PubChem SID: 24892137; 162093951
• PubChem CID: 94314

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8387694
• LogD (pH = 7.4): 3.8387694
• Log P: 3.8387694
• Molar Refractivity: 54.4188 cm^3
• Polarizability: 21.654053 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 0.957 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)

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
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: [C2H5CH(CH3)]2S2

DETAILS

MP Biomedicals - 05206838

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B94004

Packaging
25 mL in glass bottle