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

• ChemBase ID: 85063
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: O=C1c2cc(ccc2CC1)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C10H10O/c1-7-2-3-8-4-5-10(11)9(8)6-7/h2-3,6H,4-5H2,1H3
• InChIKey: DBOXRDYLMJMQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-methyl-2,3-dihydroinden-1-one
• Synonyms: 6-Methyl-1-indanone; 6-Methylindan-1-one; 6-methyl-2,3-dihydro-1H-inden-1-one; 6-Methyl-1-indanone; 6-甲基-1-茚酮

Database IDs

• CAS Number: 24623-20-9
• EC Number: 000-000-0
• MDL Number: MFCD00275729
• Beilstein Number: 1448005
• PubChem SID: 24866525; 162072179
• PubChem CID: 2795093

CALCULATED PROPERTIES

• Acid pKa: 16.344187
• 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: 16.944773 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59°C; 60-62 °C(lit.); 60-62°C; 61 - 62°C
• Boiling Point: 124-126°C/11mm; 70 °C/0.4 mmHg(lit.); 70°C/0.4mm
• Hydrophobicity(logP): 2.215

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C10H10O

DETAILS

Sigma Aldrich - 423734

Packaging
1, 5 g in glass bottle