1-(2,3-dihydro-1H-inden-5-yl)ethan-1-one

• ChemBase ID: 87020
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: O=C(c1cc2c(cc1)CCC2)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H12O/c1-8(12)10-6-5-9-3-2-4-11(9)7-10/h5-7H,2-4H2,1H3
• InChIKey: HCMWPTFPUCPKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)ethanone
• Synonyms: 5-Indanyl methyl ketone; 5-Acetylindane; 5-Acetylindane; Indan-5-ylethan-1-one; 1-(2,3-Dihydro-1H-inden-5-yl)ethan-1-one; 5-乙酰基茚满

Database IDs

• CAS Number: 4228-10-8
• MDL Number: MFCD00021246
• PubChem SID: 162074136
• PubChem CID: 233976

CALCULATED PROPERTIES

• Acid pKa: 16.239807
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.538579
• LogD (pH = 7.4): 2.538579
• Log P: 2.538579
• Molar Refractivity: 49.342 cm^3
• Polarizability: 18.711617 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-87°C/0.05mm; 85-87°C/0.05mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%