Dibutyl sulfoxide

HCID 16568

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2168-93-6
Standard SMILES: CCCCS(=O)CCCC
InChIKey: LOWMYOWHQMKBTM-UHFFFAOYSA-N
Molecular formula: C8H18OS
Average molar mass: 162.3 g/mol
Monoisotopic mass: 162.1078362

Overview

Butane, 1,1'-sulfinylbis- has been reported in Bulbophyllum wendlandianum with data available.

Names & identifiers

Preferred name: Dibutyl sulfoxide
IUPAC: 1-butylsulfinylbutane
English name: Di-n-butyl sulfoxide
Molecular formula: C8H18OS
Molecular weight: 162.29

Names & synonyms

Dibutyl sulfoxideButyl sulfoxideDibutyl sulphoxideDi-n-butyl sulfoxideDi-n-butylsulfoxiden-Butyl sulfoxideBUTANE, 1,1'-SULFINYLBIS-EINECS 218-511-4BRN 1747425AI3-62188DTXSID801760704-01-00-01561 (Beilstein Handbook Reference)

Show more names

sulfoxide,dibutyldibutylsulphoxiden-Butyl sulphoxideSulfoxide, dibutylButyl sulfoxide 96%

DinbutylsulfoxideDinbutyl sulfoxideRefChem:132949Butane, 1,1'sulfinylbisDTXCID9098561218-511-4LOWMYOWHQMKBTM-UHFFFAOYSA-N2168-93-6

Database identifiers

CAS: 2168-93-6
PubChem CID: 16568
DTXSID: DTXSID80176070
EC Number: 218-511-4
Nikkaji: J42.093J

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 36.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 10
Formal charge: 0
Complexity: 81.3

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesChemical shift

Physical DescriptionWhite to pale yellow hygroscopic solid; mp = 31-34 deg C; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 31 · 31-34 °C(lit.)
Boiling point: 250 °C · 250 °C(lit.)
Density: 0.832 g/mL · 0.832 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.467(lit.)
Flash point: 250 °F · 250 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
form: powder to lump to clear liquid
color: White or Colorless to Yellow
Water Solubility: Slightly soluble in water.
Sensitive: Hygroscopic
BRN: 1747425 · 1747425
Dielectric constant: 24.73 · 24.73
InChI: 1S/C8H18OS/c1-3-5-7-10(9)8-6-4-2/h3-8H2,1-2H3
InChIKey: LOWMYOWHQMKBTM-UHFFFAOYSA-N
SMILES: CCCCS(=O)CCCC
CAS DataBase Reference: 2168 · 2168-93-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
RTECS: 5700000 · EK5700000
HS Code: 29041000 · 29041000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Hazard information

Hazards SummaryCauses dyspnea in intraperitoneal lethal-dose studies of rats (LD50 = 378 mg/kg); [RTECS] May cause irritation; [Alfa Aesar MSDS] See Dimethyl sulfoxide.