1-(tert-butylsulfanyl)butane-1,3-dione

• ChemBase ID: 148085
• Molecular Formular: C8H14O2S
• Molecular Mass: 174.26056
• Monoisotopic Mass: 174.07145069
• SMILES: CC(=O)CC(=O)SC(C)(C)C
• Canonical SMILES: CC(=O)CC(=O)SC(C)(C)C
• InChI: InChI=1S/C8H14O2S/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
• InChIKey: FXOMETKMHQLOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butylsulfanyl)butane-1,3-dione
• IUPAC Traditional name: 1-(tert-butylsulfanyl)butane-1,3-dione
• Synonyms: S-tert-Butyl acetothioacetate; 乙酰硫代乙酸 S-叔丁酯

Database IDs

• CAS Number: 15925-47-0
• MDL Number: MFCD00013237
• PubChem SID: 162242262; 24859407
• PubChem CID: 140007

CALCULATED PROPERTIES

• Acid pKa: 9.518655
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8749493
• LogD (pH = 7.4): 1.8717009
• Log P: 1.6416576
• Molar Refractivity: 47.5569 cm^3
• Polarizability: 18.71965 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-100 °C/0.9 mmHg(lit.)
• Flash Point: 181.4 °F; 83 °C
• Density: 0.994 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.486(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3COCH2COSC(CH3)3

DETAILS

Sigma Aldrich - 323632

Packaging
1 g in glass bottle