3-sulfanylpentan-2-one

• ChemBase ID: 295743
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: CCC(C(=O)C)S
• Canonical SMILES: CCC(C(=O)C)S
• InChI: InChI=1S/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3
• InChIKey: SZECUQRKLXRGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylpentan-2-one
• IUPAC Traditional name: 3-sulfanylpentan-2-one
• Synonyms: 3-Mercapto-2-pentanone; 3-硫基-2-戊酮

Database IDs

• CAS Number: 67633-97-0
• EC Number: 266-799-5
• MDL Number: MFCD02093290
• PubChem SID: 180681274
• PubChem CID: 62237

CALCULATED PROPERTIES

• Acid pKa: 9.473261
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.424089
• LogD (pH = 7.4): 1.4207424
• Log P: 1.4241319
• Molar Refractivity: 33.0419 cm^3
• Polarizability: 13.070121 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.988
• Refractive Index: 1.4660

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3336
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 7-26-33-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%, stab. with 0.1% Calcium carbonate