2-ethylcyclopentan-1-one

• ChemBase ID: 59179
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C1C(=O)C(CC1)CC
• Canonical SMILES: CCC1CCCC1=O
• InChI: InChI=1S/C7H12O/c1-2-6-4-3-5-7(6)8/h6H,2-5H2,1H3
• InChIKey: PPTKUTYPOKHBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylcyclopentan-1-one
• IUPAC Traditional name: 2-ethylcyclopentan-1-one
• Synonyms: 2-ethylcyclopentan-1-one; 2-Ethylcyclopentanone

Database IDs

• CAS Number: 4971-18-0
• MDL Number: MFCD00019314
• PubChem SID: 162063942
• PubChem CID: 92991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0311806
• LogD (pH = 7.4): 2.0311806
• Log P: 2.0311806
• Molar Refractivity: 32.8219 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.354

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%