2-hydroxy-3-methylcyclopent-2-en-1-one

• ChemBase ID: 241331
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C1(=C(CCC1=O)C)O
• Canonical SMILES: OC1=C(C)CCC1=O
• InChI: InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3
• InChIKey: CFAKWWQIUFSQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methylcyclopent-2-en-1-one
• IUPAC Traditional name: cyclotene
• Synonyms: 2-hydroxy-3-methylcyclopent-2-en-1-one; 2-Hydroxy-3-methylcyclopent-2-enone

Database IDs

• CAS Number: 80-71-7
• MDL Number: MFCD00013747
• PubChem SID: 164297241
• PubChem CID: 6660

CALCULATED PROPERTIES

• Acid pKa: 9.341905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7660902
• LogD (pH = 7.4): 0.7612178
• Log P: 0.7661527
• Molar Refractivity: 30.9891 cm^3
• Polarizability: 11.517649 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.417

Product Information

• Purity: 95%; 95+%