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

• ChemBase ID: 139852
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: Cc1ccc2c(c1)CCC2=O
• Canonical SMILES: Cc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C10H10O/c1-7-2-4-9-8(6-7)3-5-10(9)11/h2,4,6H,3,5H2,1H3
• InChIKey: KBHCTNGQJOEDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-methyl-2,3-dihydroinden-1-one
• Synonyms: 5-Methyl-1-indanone; 5-methyl-2,3-dihydro-1H-inden-1-one; 5-甲基-1-茚酮

Database IDs

• CAS Number: 4593-38-8
• MDL Number: MFCD00032996
• PubChem SID: 162234100
• PubChem CID: 10130031

CALCULATED PROPERTIES

• Acid pKa: 16.369919
• 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: 16.944721 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 69 - 73°C; 69-73 °C
• Hydrophobicity(logP): 2.215

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 656801

Packaging
1 g in glass bottle