2-(propan-2-yldisulfanyl)propane

• ChemBase ID: 144871
• Molecular Formular: C6H14S2
• Molecular Mass: 150.30536
• Monoisotopic Mass: 150.05369245
• SMILES: CC(C)SSC(C)C
• Canonical SMILES: CC(SSC(C)C)C
• InChI: InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3
• InChIKey: LZAZXBXPKRULLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yldisulfanyl)propane
• IUPAC Traditional name: isopropyl disulfide
• Synonyms: Isopropyl disulfide; 异丙基二硫醚

Database IDs

• CAS Number: 4253-89-8
• EC Number: 224-225-0
• MDL Number: MFCD00008894
• PubChem SID: 162239083; 24901899; 24895964
• PubChem CID: 77932
• FEMA ID: 3827
• Flavis Number: 12.109

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7937248
• LogD (pH = 7.4): 2.7937248
• Log P: 2.7937248
• Molar Refractivity: 45.3708 cm^3
• Polarizability: 17.961863 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-176 °C(lit.)
• Flash Point: 18 °C; 64.4 °F
• Density: 0.943 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4906(lit.)
• Organoleptic: sulfurous; alliaceous (onion, garlic); meaty

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38-52
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: ≥96%; 96%
• Grade: NI
• Linear Formula: [(CH3)2CH]2S2

DETAILS

Sigma Aldrich - W382701

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

Sigma Aldrich - I22005

Packaging
25, 100 g in glass bottle