3-methoxycyclopent-2-en-1-one

• ChemBase ID: 145481
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: COC1=CC(=O)CC1
• Canonical SMILES: COC1=CC(=O)CC1
• InChI: InChI=1S/C6H8O2/c1-8-6-3-2-5(7)4-6/h4H,2-3H2,1H3
• InChIKey: DTWCFCILAJVNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxycyclopent-2-en-1-one
• IUPAC Traditional name: 3-methoxycyclopent-2-en-1-one
• Synonyms: 3-Methoxy-2-cyclopenten-1-one; 3-甲氧基-2-环戊烯-1-酮

Database IDs

• CAS Number: 4683-50-5
• MDL Number: MFCD00192267
• PubChem SID: 162239686; 24864510
• PubChem CID: 643476

CALCULATED PROPERTIES

• Acid pKa: 15.962437
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32752213
• LogD (pH = 7.4): 0.32752213
• Log P: 0.32752213
• Molar Refractivity: 31.5372 cm^3
• Polarizability: 11.587857 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3OC5H5(=O)

DETAILS

Sigma Aldrich - 393274

Packaging
5 g in glass bottle
Application
Starting material for the synthesis of the cyclopentanoid antibiotic (+)-kjellmanianone.1