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544-02-5

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Basic Information
CAS No.: 544-02-5
Name: DIISOPENTYL SULFIDE
Molecular Structure:
Molecular Structure of 544-02-5 (DIISOPENTYL SULFIDE)
Formula: C10H22 S
Molecular Weight: 174.351
Synonyms: Isopentylsulfide (6CI,7CI,8CI); 2,8-Dimethyl-5-thianonane; Di(3-methylbutyl) sulfide;Diisoamyl sulfide; Diisoamyl thioether; Diisopentyl sulfide; Isoamyl sulfide
Density: 0.834 g/mL at 25 °C(lit.)
Melting Point: -74.6°C
Boiling Point: 49 °C0.1 mm Hg(lit.),212.8 °C at 760 mmHg
Flash Point: 76.4 °C
Appearance: Colorless liquid, unpleasant smell
Safety: 24/25
Transport Information: UN 1993 3
PSA: 25.30000
LogP: 3.81180
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Chemistry

Molecule structure of Diisopentyl sulfide (CAS NO.544-02-5):

IUPAC Name: 3-Methyl-1-(3-methylbutylsulfanyl)butane
Molecular Weight: 174.34668 [g/mol]
Molecular Formula: C10H22S
Index of Refraction: 1.452
Molar Refractivity: 56.29 cm3
Molar Volume: 208.3 cm3
Surface Tension: 27.1 dyne/cm
Density: 0.836 g/cm3
Flash Point: 76.4 °C
Enthalpy of Vaporization: 43.08 kJ/mol
Boiling Point: 212.8 °C at 760 mmHg
Vapour Pressure: 0.247 mmHg at 25 °C
XLogP3-AA: 4.3
Rotatable Bond Count: 6
Exact Mass: 174.144221
MonoIsotopic Mass: 174.144221
Canonical SMILES: CC(C)CCSCCC(C)C
InChI: InChI=1S/C10H22S/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKey: JWEWNTJADCWFRP-UHFFFAOYSA-N
Product Categories of Diisopentyl sulfide (CAS NO.544-02-5): Organic Building Blocks; Sulfides/Disulfides; Sulfur Compounds

Safety Profile

Safety Statements: 24/25 
S24/25:Avoid contact with skin and eyes.
RIDADR: UN 1993 3/PG 3
WGK Germany: 3

Specification

 Diisopentyl sulfide (CAS NO.544-02-5) is also named as 3-Methyl-1-[(3-methylbutyl)sulfanyl]butane ; Bis(3-methylbutyl) sulfide ; Butane, 1,1'-thiobis[3-methyl- ; Diisoamyl Sulfide ; 1,1'-Thiobis(3-methylbutane) ; 2,7-Diiodo-9,9-di-(3',7'-dimethyloctyl)-9H-fluorene ; Di(3-methylbutyl) sulfide ; Diisoamyl sulfide .