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

• ChemBase ID: 145030
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: CCC1Cc2ccccc2C1=O
• Canonical SMILES: CCC1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C11H12O/c1-2-8-7-9-5-3-4-6-10(9)11(8)12/h3-6,8H,2,7H2,1H3
• InChIKey: GIUDGQPFOOPWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-ethyl-2,3-dihydroinden-1-one
• Synonyms: 2-Ethyl-1-indanone; 2-乙基-1-茚酮

Database IDs

• CAS Number: 22351-56-0
• MDL Number: MFCD00799537
• PubChem SID: 24869997; 162239240
• PubChem CID: 5070076

CALCULATED PROPERTIES

• Acid pKa: 17.364702
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.824111
• LogD (pH = 7.4): 2.824111
• Log P: 2.824111
• Molar Refractivity: 48.9012 cm^3
• Polarizability: 18.86961 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67 °C/0.2 mmHg(lit.)
• Density: 1.038 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H12O

DETAILS

Sigma Aldrich - 462713

Packaging
1 g in glass bottle