2-(butan-2-ylsulfanyl)butane

• ChemBase ID: 149737
• Molecular Formular: C8H18S
• Molecular Mass: 146.29352
• Monoisotopic Mass: 146.11292158
• SMILES: CCC(C)SC(C)CC
• Canonical SMILES: CCC(SC(CC)C)C
• InChI: InChI=1S/C8H18S/c1-5-7(3)9-8(4)6-2/h7-8H,5-6H2,1-4H3
• InChIKey: IEBAOPMEYUWQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-ylsulfanyl)butane
• IUPAC Traditional name: butane, 2,2'-thiobis-
• Synonyms: Di-sec-butyl sulfide; sec-Butyl sulfide; 二仲丁基硫醚; 仲丁基硫醚

Database IDs

• CAS Number: 626-26-6
• EC Number: 210-938-4
• MDL Number: MFCD00009332
• PubChem SID: 162243899; 24847610
• PubChem CID: 522065

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4002783
• LogD (pH = 7.4): 3.4002783
• Log P: 3.4002783
• Molar Refractivity: 46.4713 cm^3
• Polarizability: 18.562473 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165 °C(lit.)
• Flash Point: 102.2 °F; 39 °C
• Density: 0.839 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 3

Product Information

• Purity: 98%
• Linear Formula: [C2H5CH(CH3)]2S

DETAILS

Sigma Aldrich - 124311

Packaging
25 g in glass bottle