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

• ChemBase ID: 54233
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: c1ccc2c(c1)C(CC2=O)C
• Canonical SMILES: O=C1CC(c2c1cccc2)C
• InChI: InChI=1S/C10H10O/c1-7-6-10(11)9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3
• InChIKey: XVTQSYKCADSUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6072-57-7
• MDL Number: MFCD00156725
• PubChem SID: 24864370; 162058996
• PubChem CID: 259560

CALCULATED PROPERTIES

• Acid pKa: 16.751389
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1235752
• LogD (pH = 7.4): 2.1235752
• Log P: 2.1235752
• Molar Refractivity: 44.2743 cm^3
• Polarizability: 17.023655 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-72 °C/0.7 mmHg(lit.); 70-72°C/0.67mm
• Flash Point: >113 °C; >113°C; >235.4 °F
• Density: 1.075 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.558(lit.)

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 391271

Packaging
1, 5 g in glass bottle