4-hydroxy-3-methylbutan-2-one

• ChemBase ID: 108234
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CC(CO)C(=O)C
• Canonical SMILES: CC(C(=O)C)CO
• InChI: InChI=1S/C5H10O2/c1-4(3-6)5(2)7/h4,6H,3H2,1-2H3
• InChIKey: VVSRECWZBBJOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methylbutan-2-one
• IUPAC Traditional name: 4-hydroxy-3-methyl-2-butanone
• Synonyms: 4-Hydroxy-3-methyl-2-butanone; 4-HYDROXY-3-METHYL-2-BUTANONE; 4-羟基-3-甲基-2-丁酮

Database IDs

• CAS Number: 3393-64-4
• EC Number: 222-238-6
• MDL Number: MFCD00004739
• PubChem SID: 162095127
• PubChem CID: 18829

CALCULATED PROPERTIES

• Acid pKa: 15.322931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06903078
• LogD (pH = 7.4): 0.06903077
• Log P: 0.06903078
• Molar Refractivity: 27.1709 cm^3
• Polarizability: 10.648865 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4325

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech 85%

DETAILS

MP Biomedicals - 05206610

MP Biomedicals Rare Chemical collection