3-hydroxybutan-2-one

• ChemBase ID: 125596
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: CC(=O)C(C)O
• Canonical SMILES: CC(=O)C(O)C
• InChI: InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
• InChIKey: ROWKJAVDOGWPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybutan-2-one
• IUPAC Traditional name: acetoin
• Synonyms: 3-Hydroxybutanone; Acetyl methyl carbinol; Acetoin; 3-Hydroxy-2-butanone; Acetylmethylcarbinol; Acetoin; 3-羟基-2-丁酮; 乙酰甲基甲醇; 乙偶姻

Database IDs

• CAS Number: 513-86-0
• EC Number: 208-174-1
• MDL Number: MFCD00004521
• Beilstein Number: 385636
• PubChem SID: 162219946; 24845063; 24890588
• PubChem CID: 179
• CHEBI ID: 15688
• Chemspider ID: 21105851
• KEGG ID: C01769
• Unique Ingredient Identifier: BG4D34CO2H
• Wikipedia Title: Acetoin

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

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: ~95 °C (dimer)(lit.); 15 °C (monomer); 15 °C (monomer)(lit.); 15°C; 90 °C (dimer)(lit.)
• Boiling Point: 148 °C(lit.); 148°C
• Flash Point: 116.6 °F; 47 °C
• Density: 1.012 g/cm3; 1.013 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417(lit.)

Safety Information

• RTECS: EL8790000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2621
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2621 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC)
• Grade: purum
• Linear Formula: CH3COCH(OH)CH3

DETAILS

Sigma Aldrich - A17951

Packaging
50, 250 g in glass bottle