5-ethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 292003
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: O=C1CCc2c1ccc(CC)c2
• Canonical SMILES: CCc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C11H12O/c1-2-8-3-5-10-9(7-8)4-6-11(10)12/h3,5,7H,2,4,6H2,1H3
• InChIKey: XORGYZYRXXTLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-ethyl-2,3-dihydroinden-1-one
• Synonyms: 5-Ethyl-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 4600-82-2
• MDL Number: MFCD09261011
• PubChem SID: 180677534
• PubChem CID: 11051950

CALCULATED PROPERTIES

• Acid pKa: 16.351807
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7945461
• LogD (pH = 7.4): 2.7945461
• Log P: 2.7945461
• Molar Refractivity: 49.3679 cm^3
• Polarizability: 18.789413 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%