3-ethyl-2-hydroxycyclopent-2-en-1-one

• ChemBase ID: 147676
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CCC1=C(C(=O)CC1)O
• Canonical SMILES: CCC1=C(O)C(=O)CC1
• InChI: InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3
• InChIKey: JHWFWLUAUPZUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-hydroxycyclopent-2-en-1-one
• IUPAC Traditional name: 3-ethyl-2-hydroxycyclopent-2-en-1-one
• Synonyms: 3-Ethyl-2-hydroxy-2-cyclopenten-1-one solution; 3-Ethyl-2-hydroxycyclopent-2-enone; 3-ethyl-2-hydroxycyclopent-2-en-1-one; 乙基环戊烯醇酮 溶液

Database IDs

• CAS Number: 21835-01-8
• MDL Number: MFCD00012391
• PubChem SID: 162241863; 24858208
• PubChem CID: 62752

CALCULATED PROPERTIES

• Acid pKa: 9.386712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.210665
• LogD (pH = 7.4): 1.2062677
• Log P: 1.2107214
• Molar Refractivity: 35.5901 cm^3
• Polarizability: 13.352021 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Flash Point: 107 °C; 224.6 °F
• Density: 1.067 g/mL at 25 °C
• Refractive Index: n20/D 1.476
• Hydrophobicity(logP): 0.946

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%
• Concentration: 50 wt. % in propylene glycol
• Empirical Formula (Hill Notation): C7H10O2

DETAILS

Sigma Aldrich - 301744

Packaging
25, 100 g in glass bottle