1-(2-methylcyclopent-1-en-1-yl)ethan-1-one

• ChemBase ID: 138974
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: CC1=C(CCC1)C(=O)C
• Canonical SMILES: CC1=C(CCC1)C(=O)C
• InChI: InChI=1S/C8H12O/c1-6-4-3-5-8(6)7(2)9/h3-5H2,1-2H3
• InChIKey: HDURLXYBKGWETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylcyclopent-1-en-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methylcyclopent-1-en-1-yl)ethanone
• Synonyms: 1-Acetyl-2-methyl-1-cyclopentene; 1-乙酰基-2-甲基-1-环戊烯

Database IDs

• CAS Number: 3168-90-9
• MDL Number: MFCD00010610
• PubChem SID: 162233225
• PubChem CID: 137847

CALCULATED PROPERTIES

• Acid pKa: 19.619072
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8689623
• LogD (pH = 7.4): 1.8689623
• Log P: 1.8689623
• Molar Refractivity: 37.9539 cm^3
• Polarizability: 14.569685 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 152.6 °F; 67 °C

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H12O