2-oxopropyl acetate

• ChemBase ID: 158192
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: CC(=O)COC(=O)C
• Canonical SMILES: CC(=O)OCC(=O)C
• InChI: InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
• InChIKey: DBERHVIZRVGDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxopropyl acetate
• IUPAC Traditional name: 2-propanone, 1-(acetyloxy)-
• Synonyms: Acetonyl acetate; Acetoxyacetone; 1-Acetoxy-2-propanone; 丙酮基乙酸; 乙酰氧基丙酮; 乙酸基丙酮

Database IDs

• CAS Number: 592-20-1
• EC Number: 209-746-3
• MDL Number: MFCD00042848
• Beilstein Number: 1749857
• PubChem SID: 162252328; 24845077
• PubChem CID: 11593

CALCULATED PROPERTIES

• Acid pKa: 17.511875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.26984283
• LogD (pH = 7.4): -0.26984283
• Log P: -0.26984283
• Molar Refractivity: 27.0485 cm^3
• Polarizability: 10.856309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 174-176 °C(lit.); 174-176°C
• Flash Point: 159.8 °F; 71 °C; 71°C(160°F)
• Density: 1.075; 1.075 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.415

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: technical
• Linear Formula: CH3COCH2OCOCH3