2-(propan-2-ylsulfanyl)propane

• ChemBase ID: 146561
• Molecular Formular: C6H14S
• Molecular Mass: 118.24036
• Monoisotopic Mass: 118.08162145
• SMILES: CC(C)SC(C)C
• Canonical SMILES: CC(SC(C)C)C
• InChI: InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
• InChIKey: XYWDPYKBIRQXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)propane
• IUPAC Traditional name: 2,4-dimethyl-3-thiapentane
• Synonyms: Diisopropyl sulfide; Isopropyl sulfide; Isopropyl sulfide; Diisopropyl sulfide; 二异丙基硫醚; 异丙基硫醚; 二异丙基硫醚

Database IDs

• CAS Number: 625-80-9
• EC Number: 210-911-7
• MDL Number: MFCD00008895
• Beilstein Number: 1731257
• PubChem SID: 162240755; 24896004
• PubChem CID: 12264

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3552337
• LogD (pH = 7.4): 2.3552337
• Log P: 2.3552337
• Molar Refractivity: 37.4233 cm^3
• Polarizability: 14.868649 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C; 120 °C/763 mmHg(lit.)
• Flash Point: 44.6 °F; 7 °C; 7°C(44°F)
• Density: 0.814; 0.814 g/mL at 25 °C(lit.)
• Refractive Index: 1.4385; n20/D 1.4379(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39; 7-26-33-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 99%
• Linear Formula: [(CH3)2CH]2S

DETAILS

Sigma Aldrich - I26809

Packaging
25, 100 g in glass bottle