1-(butane-1-sulfinyl)butane

• ChemBase ID: 108293
• Molecular Formular: C8H18OS
• Molecular Mass: 162.29292
• Monoisotopic Mass: 162.1078362
• SMILES: CCCCS(=O)CCCC
• Canonical SMILES: CCCCS(=O)CCCC
• InChI: InChI=1S/C8H18OS/c1-3-5-7-10(9)8-6-4-2/h3-8H2,1-2H3
• InChIKey: LOWMYOWHQMKBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butane-1-sulfinyl)butane
• IUPAC Traditional name: tetramethylene sulfoxide
• Synonyms: n-BUTYL SULFOXIDE; Dibutyl sulfoxide; Butyl sulfoxide; n-Butyl sulfoxide; Di-n-butyl sulfoxide; 二丁基亚砜; 丁亚砜; 二丁基亚砜

Database IDs

• CAS Number: 2168-93-6
• EC Number: 218-511-4
• MDL Number: MFCD00002093
• Beilstein Number: 1747425
• PubChem SID: 162094372; 24891543
• PubChem CID: 16568

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5443108
• LogD (pH = 7.4): 1.5443108
• Log P: 1.5443108
• Molar Refractivity: 48.417 cm^3
• Polarizability: 19.080818 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-34 °C(lit.); 31-34°C
• Boiling Point: 250 °C(lit.); 250°C
• Flash Point: 121 °C; 121°C(249°F); 249.8 °F
• Density: 0.832; 0.832 g/mL at 25 °C(lit.)
• Refractive Index: 1.4670; n20/D 1.467(lit.)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: EK5700000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: [CH3(CH2)3]2SO

DETAILS

MP Biomedicals - 05206839

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B102407

Packaging
5 g in glass bottle