3-ethoxycyclopent-2-en-1-one

• ChemBase ID: 146678
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CCOC1=CC(=O)CC1
• Canonical SMILES: CCOC1=CC(=O)CC1
• InChI: InChI=1S/C7H10O2/c1-2-9-7-4-3-6(8)5-7/h5H,2-4H2,1H3
• InChIKey: SUQNVCCJLBQVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxycyclopent-2-en-1-one
• IUPAC Traditional name: 3-ethoxycyclopent-2-en-1-one
• Synonyms: 3-Ethoxy-2-cyclopentenone; 3-乙氧基-2-环戊烯酮

Database IDs

• CAS Number: 22627-70-9
• EC Number: 245-138-4
• MDL Number: MFCD00042963
• Beilstein Number: 2041482
• PubChem SID: 162240871; 24864500
• PubChem CID: 89777

CALCULATED PROPERTIES

• Acid pKa: 15.948354
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68433005
• LogD (pH = 7.4): 0.68433005
• Log P: 0.68433005
• Molar Refractivity: 36.2858 cm^3
• Polarizability: 13.423014 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-63 °C/0.3 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.062 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C2H5OC5H5(=O)

DETAILS

Sigma Aldrich - 393037

Packaging
1, 5 g in glass bottle
Application
Used in [3+2] photocycloadditions.1