1-(butane-1-sulfonyl)butane

• ChemBase ID: 149753
• Molecular Formular: C8H18O2S
• Molecular Mass: 178.29232
• Monoisotopic Mass: 178.10275082
• SMILES: CCCCS(=O)(=O)CCCC
• Canonical SMILES: CCCCS(=O)(=O)CCCC
• InChI: InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3
• InChIKey: AIDFJGKWTOULTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butane-1-sulfonyl)butane
• IUPAC Traditional name: butane, 1,1'-sulfonylbis-
• Synonyms: Dibutyl sulfone; Butyl sulfone; n-Butyl sulfone; Di-n-butyl sulfone; 二丁砜; 丁砜; 正丁砜

Database IDs

• CAS Number: 598-04-9
• EC Number: 209-914-6
• MDL Number: MFCD00007571
• Beilstein Number: 1722269
• PubChem SID: 162243915; 24891542
• PubChem CID: 69014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6512047
• LogD (pH = 7.4): 1.6512047
• Log P: 1.6512047
• Molar Refractivity: 48.1142 cm^3
• Polarizability: 19.640331 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.); 43-45°C
• Boiling Point: 287-295 °C(lit.); 287-295°C
• Flash Point: 143 °C; 143°C(289°F); 289.4 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98+%; 99%
• Linear Formula: [CH3(CH2)3]2SO2

DETAILS

Sigma Aldrich - B102202

Packaging
25 g in glass bottle