cyclopent-4-ene-1,3-dione

• ChemBase ID: 147495
• Molecular Formular: C5H4O2
• Molecular Mass: 96.08406
• Monoisotopic Mass: 96.02112937
• SMILES: C1C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)C1
• InChI: InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2
• InChIKey: MCFZBCCYOPSZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopent-4-ene-1,3-dione
• IUPAC Traditional name: 4-cyclopentene-1,3-dione
• Synonyms: 4-Cyclopentene-1,3-dione; 4-环戊烯-1,3-二酮

Database IDs

• CAS Number: 930-60-9
• EC Number: 213-219-3
• MDL Number: MFCD00001404
• Beilstein Number: 2038507
• PubChem SID: 162241683; 24857971; 24849946
• PubChem CID: 70258

CALCULATED PROPERTIES

• Acid pKa: 9.2195835
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7338281
• LogD (pH = 7.4): 0.7273849
• Log P: 0.73391086
• Molar Refractivity: 25.4096 cm^3
• Polarizability: 9.148931 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36 °C; 34-36 °C(lit.)
• Boiling Point: 60 °C/1 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 95%
• Grade: purum
• Linear Formula: C5H4(=O)2

DETAILS

Sigma Aldrich - 161683

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 29825

Other Notes
Component for Diels-Alder cycloadditions1,2