(3R)-3-hydroxybutan-2-one

• ChemBase ID: 106788
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: C[C@@H](O)C(=O)C
• Canonical SMILES: CC(=O)[C@H](O)C
• InChI: InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1
• InChIKey: ROWKJAVDOGWPAT-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-hydroxybutan-2-one
• IUPAC Traditional name: (R)-acetoin
• Synonyms: ACETOIN

Database IDs

• CAS Number: 513-86-0
• EC Number: 208-174-1
• PubChem SID: 162087327
• PubChem CID: 439314

CALCULATED PROPERTIES

• Acid pKa: 13.723456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.142204
• LogD (pH = 7.4): -0.1422042
• Log P: -0.142204
• Molar Refractivity: 22.3909 cm^3
• Polarizability: 8.820246 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15°C
• Boiling Point: 90-91°C
• Density: 1.016 g/ml

Safety Information

• RTECS: EL8790000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• Risk Statements: R:10-36/37/38
• Safety Statements: S:16-20-25-26-37/39