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

• ChemBase ID: 54232
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: c12c(C(=O)C(C1)C)cccc2
• Canonical SMILES: O=C1C(C)Cc2c1cccc2
• InChI: InChI=1S/C10H10O/c1-7-6-8-4-2-3-5-9(8)10(7)11/h2-5,7H,6H2,1H3
• InChIKey: BEKNOGMQVKBMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-methyl-2,3-dihydroinden-1-one
• Synonyms: 2-Methyl-indan-1-one; 2-Methyl-1-indanone; 2-methyl-2,3-dihydro-1H-inden-1-one; 2,3-Dihydro-2-methyl-1H-inden-1-one; 2-Methylindan-1-one; 2-甲基-1-茚酮

Database IDs

• CAS Number: 17496-14-9
• MDL Number: MFCD00192303
• PubChem SID: 24864399; 162058995
• PubChem CID: 249262

CALCULATED PROPERTIES

• Acid pKa: 16.72105
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3795424
• LogD (pH = 7.4): 2.3795424
• Log P: 2.3795424
• Molar Refractivity: 44.3002 cm^3
• Polarizability: 17.023872 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-95 °C/4 mmHg(lit.); 93-95°C/4mm
• Flash Point: >113 °C; >113°C; >235.4 °F
• Density: 1.064; 1.064 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.555(lit.)
• Hydrophobicity(logP): 2.235

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C10H10O

DETAILS

Sigma Aldrich - 391743

Packaging
1, 5, 25 g in glass bottle