1-(ethylsulfanyl)butane-1,3-dione

• ChemBase ID: 144428
• Molecular Formular: C6H10O2S
• Molecular Mass: 146.2074
• Monoisotopic Mass: 146.04015056
• SMILES: CCSC(=O)CC(=O)C
• Canonical SMILES: CCSC(=O)CC(=O)C
• InChI: InChI=1S/C6H10O2S/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
• InChIKey: OMERQNHZTBWLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylsulfanyl)butane-1,3-dione
• IUPAC Traditional name: 1-(ethylsulfanyl)butane-1,3-dione
• Synonyms: 3-Oxobutanethioic acid S-ethyl ester; S-Ethyl acetothioacetate

Database IDs

• CAS Number: 3075-23-8
• MDL Number: MFCD18781860
• PubChem SID: 162238643
• PubChem CID: 538325

CALCULATED PROPERTIES

• Acid pKa: 9.995108
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3853812
• LogD (pH = 7.4): 1.384294
• Log P: 1.1520618
• Molar Refractivity: 38.4015 cm^3
• Polarizability: 15.046878 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 176 °F; 80 °C
• Density: 1.092 g/mL at 25 °C
• Refractive Index: n20/D 1.495

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C6H10O2S

DETAILS

Sigma Aldrich - 707317

Packaging
1 g in glass bottle