1-(tert-butylsulfanyl)ethan-1-one

• ChemBase ID: 148913
• Molecular Formular: C6H12OS
• Molecular Mass: 132.22388
• Monoisotopic Mass: 132.060886
• SMILES: CC(=O)SC(C)(C)C
• Canonical SMILES: CC(=O)SC(C)(C)C
• InChI: InChI=1S/C6H12OS/c1-5(7)8-6(2,3)4/h1-4H3
• InChIKey: PJFHXBBYLAVSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(tert-butylsulfanyl)ethanone
• Synonyms: S-tert-Butyl thioacetate; S-叔丁基硫代乙酸酯

Database IDs

• CAS Number: 999-90-6
• MDL Number: MFCD00042941
• Beilstein Number: 1740436
• PubChem SID: 24865924; 162243084; 24888975
• PubChem CID: 136787

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4198036
• LogD (pH = 7.4): 1.4198036
• Log P: 1.4198036
• Molar Refractivity: 37.6617 cm^3
• Polarizability: 14.95578 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-136 °C(lit.)
• Flash Point: 34 °C; 93.2 °F
• Density: 0.927 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453; n20/D 1.453(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3COSC(CH3)3

DETAILS

Sigma Aldrich - 416738

Packaging
1, 5 g in ampule

Sigma Aldrich - 88625

Other Notes
The lithium enolate of S-t-butyl thioacetate adds to α,β-unsaturated ketones in the β-position1