4-hydroxycyclopent-2-en-1-one

• ChemBase ID: 135561
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: C1C(C=CC1=O)O
• Canonical SMILES: OC1C=CC(=O)C1
• InChI: InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-2,4,6H,3H2
• InChIKey: DHNDDRBMUVFQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxycyclopent-2-en-1-one
• IUPAC Traditional name: 4-hydroxycyclopent-2-en-1-one
• Synonyms: 4-Hydroxy-2-cyclopenten-1-one; 4-Oxo-2-cyclopenten-1-ol; 4-Hydroxy-2-cyclopentenone; 4-氧代-2-环戊烯-1-酮; 4-羟基-2-环戊烯-1-酮; 4-羟基-2-环戊烯酮

Database IDs

• CAS Number: 61305-27-9
• MDL Number: MFCD09035055
• PubChem SID: 162229835
• PubChem CID: 4169160

CALCULATED PROPERTIES

• Acid pKa: 14.66263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03345452
• LogD (pH = 7.4): -0.03345454
• Log P: -0.03345452
• Molar Refractivity: 26.1012 cm^3
• Polarizability: 9.687176 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.1623 g/mL at 25 °C
• Refractive Index: n20/D 1.5078

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 96%
• Contains: 0.5% BHT as stabilizer
• Empirical Formula (Hill Notation): C5H6O2

DETAILS

Sigma Aldrich - 680729

Application
A building block for drug synthesis.1,2