3-ethoxy-2-methylcyclopent-2-en-1-one

• ChemBase ID: 140118
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: CCOC1=C(C(=O)CC1)C
• Canonical SMILES: CC1=C(CCC1=O)OCC
• InChI: InChI=1S/C8H12O2/c1-3-10-8-5-4-7(9)6(8)2/h3-5H2,1-2H3
• InChIKey: LNFQBEVBVGDZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-methylcyclopent-2-en-1-one
• IUPAC Traditional name: 3-ethoxy-2-methylcyclopent-2-en-1-one
• Synonyms: 3-Ethoxy-2-methyl-2-cyclopenten-1-one; 3-乙氧基-2-甲基-2-环戊烯酮

Database IDs

• CAS Number: 25112-86-1
• MDL Number: MFCD02093670
• PubChem SID: 162234362; 24873757
• PubChem CID: 10877191

CALCULATED PROPERTIES

• Acid pKa: 19.001717
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0798806
• LogD (pH = 7.4): 1.0798806
• Log P: 1.0798806
• Molar Refractivity: 40.6429 cm^3
• Polarizability: 15.260673 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43 °C(lit.)
• Boiling Point: 93-100 °C/0.5 mmHg(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: C2H5OC5H4(CH3)(=O)

DETAILS

Sigma Aldrich - 514403

Packaging
5 g in glass bottle