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

• ChemBase ID: 148657
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: Cc1cccc2c1CCC2=O
• Canonical SMILES: O=C1CCc2c1cccc2C
• InChI: InChI=1S/C10H10O/c1-7-3-2-4-9-8(7)5-6-10(9)11/h2-4H,5-6H2,1H3
• InChIKey: RUORWXQKVXTQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-methyl-2,3-dihydroinden-1-one
• Synonyms: 4-Methyl-1-indanone; 4-methyl-2,3-dihydro-1H-inden-1-one; 4-甲基-1-茚酮

Database IDs

• CAS Number: 24644-78-8
• MDL Number: MFCD00015759
• PubChem SID: 24867118; 162242832
• PubChem CID: 4418431

CALCULATED PROPERTIES

• Acid pKa: 16.3041
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3499775
• LogD (pH = 7.4): 2.3499775
• Log P: 2.3499775
• Molar Refractivity: 44.7669 cm^3
• Polarizability: 16.94493 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96 °C(lit.); 96 - 98°C
• Hydrophobicity(logP): 2.215

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 433047

Packaging
1, 5 g in glass bottle