2-(tert-butyldisulfanyl)-2-methylpropane

• ChemBase ID: 92362
• Molecular Formular: C8H18S2
• Molecular Mass: 178.35852
• Monoisotopic Mass: 178.08499258
• SMILES: S(SC(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(SSC(C)(C)C)(C)C
• InChI: InChI=1S/C8H18S2/c1-7(2,3)9-10-8(4,5)6/h1-6H3
• InChIKey: BKCNDTDWDGQHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butyldisulfanyl)-2-methylpropane
• IUPAC Traditional name: di-tert-butyldisulfide
• Synonyms: DI-tert-BUTYL DISULFIDE; 2,2'-Dithiobis(2-methylpropane); tert-Butyl disulfide; Di-tert-butyl disulfide; 2-(tert-butyldithio)-2-methylpropane; 叔丁基二硫; 二叔丁基二硫

Database IDs

• CAS Number: 110-06-5
• EC Number: 203-734-1
• MDL Number: MFCD00008838
• Beilstein Number: 1698170
• PubChem SID: 162079060; 24854874
• PubChem CID: 66060

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3032296
• LogD (pH = 7.4): 3.3032296
• Log P: 3.3032296
• Molar Refractivity: 54.5916 cm^3
• Polarizability: 21.656101 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Boiling Point: 200-201 °C(lit.)
• Flash Point: 143.6 °F; 62 °C
• Density: 0.923 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.490(lit.)
• Vapor Pressure: 51.7 mmHg ( 37.7 °C)
• Vapor Density: 5 (vs air)
• Hydrophobicity(logP): 4.216

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: (CH3)3CSSC(CH3)3

DETAILS

Sigma Aldrich - 247545

Packaging
100, 500 mL in glass bottle