2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol; 3-hydroxybutan-2-one

• ChemBase ID: 295300
• Molecular Formular: C12H24O6
• Molecular Mass: 264.31536
• Monoisotopic Mass: 264.15728849
• SMILES: CC1C(OC(C(O1)(C)O)C)(C)O.CC(=O)C(C)O
• Canonical SMILES: CC(=O)C(O)C.CC1OC(C)(O)C(OC1(C)O)C
• InChI: InChI=1S/C8H16O4.C4H8O2/c1-5-7(3,9)12-6(2)8(4,10)11-5;1-3(5)4(2)6/h5-6,9-10H,1-4H3;3,5H,1-2H3
• InChIKey: HZEMMCVLWGEBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol; 3-hydroxybutan-2-one
• IUPAC Traditional name: 2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol; acetoin
• Synonyms: Acetoin; Acetyl methyl carbinol; 3-Hydroxy-2-butanone, monomer + dimer; 3-羟基-2-丁酮, 单体 + 二聚体

Database IDs

• CAS Number: 513-86-0
• EC Number: 208-174-1
• MDL Number: MFCD00038696
• Beilstein Number: 385636
• Merck Index: 1464
• PubChem SID: 180680831
• PubChem CID: 67114948

CALCULATED PROPERTIES

• Acid pKa: 11.035865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50687534
• LogD (pH = 7.4): 0.5067763
• Log P: 0.5068766
• Molar Refractivity: 43.028 cm^3
• Polarizability: 17.435331 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148°C
• Flash Point: 41°C(106°F)
• Density: 1.013

Safety Information

• RTECS: EL8790000
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN2621
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%

REFERENCES

• Solid dimer is converted to liquid monomer on melting, dissolution or distillation. Gradually reverts to dimer on standing.