pentane-2,3-dione

• ChemBase ID: 109741
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: CCC(=O)C(=O)C
• Canonical SMILES: CCC(=O)C(=O)C
• InChI: InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
• InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-2,3-dione
• IUPAC Traditional name: acetyl propionyl
• Synonyms: Acetylpropionyl; 2,3-Pentanedione; ACETYLPROPIONYL; 乙酰基丙酰; 2,3-戊二酮; 2,3-戊烷二酮

Database IDs

• CAS Number: 600-14-6
• EC Number: 209-984-8
• MDL Number: MFCD00009313
• Beilstein Number: 1699638
• PubChem SID: 24854523; 162088940
• PubChem CID: 11747

CALCULATED PROPERTIES

• Acid pKa: 16.160616
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0960354
• LogD (pH = 7.4): 1.0960354
• Log P: 1.0960354
• Molar Refractivity: 26.1677 cm^3
• Polarizability: 10.108824 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -52 °C(lit.); -52°C
• Boiling Point: 110-112 °C(lit.); 110-112°C
• Flash Point: 18°C(64°F); 19 °C; 66.2 °F
• Density: 0.957 g/mL at 25 °C(lit.); 0.958
• Refractive Index: 1.4050; n20/D 1.404(lit.)

Safety Information

• RTECS: SA1850000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1224; UN1224
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36; 16-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: 97%
• Linear Formula: CH3CH2COCOCH3

DETAILS

MP Biomedicals - 05212404

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 241962

Packaging
25, 100 g in glass bottle

REFERENCES

• For a study of the stereoselectivity of the Weiss-Cook condensation with Dimethyl acetone-1,3-dicarboxylate, A14969, to give bicyclo[3.3.0]octane derivatives, see: J. Chem. Soc., Perkin 1, 1425 (1997).