2-(3-methoxyphenyl)cyclohexan-1-one

• ChemBase ID: 149234
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: COc1cccc(c1)C1CCCCC1=O
• Canonical SMILES: COc1cccc(c1)C1CCCCC1=O
• InChI: InChI=1S/C13H16O2/c1-15-11-6-4-5-10(9-11)12-7-2-3-8-13(12)14/h4-6,9,12H,2-3,7-8H2,1H3
• InChIKey: KACQSVYTBQDRGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(3-methoxyphenyl)cyclohexan-1-one
• Synonyms: 2-(3-Methoxyphenyl)cyclohexanone; 2-(3-甲氧基苯基)环己酮, tech.; 2-(3-甲氧基苯基)环己酮

Database IDs

• CAS Number: 15547-89-4
• EC Number: 239-602-5
• MDL Number: MFCD00001630
• PubChem SID: 24863096; 162243402
• PubChem CID: 85868

CALCULATED PROPERTIES

• Acid pKa: 16.292498
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0073133
• LogD (pH = 7.4): 3.0073133
• Log P: 3.0073133
• Molar Refractivity: 59.3801 cm^3
• Polarizability: 23.236048 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142°C/0.2mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.1 g/mL at 25 °C(lit.); 1.100
• Refractive Index: 1.546; n20/D 1.546(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90%; tech. 90%
• Grade: technical grade
• Linear Formula: CH3OC6H4C6H9(=O)

DETAILS

Sigma Aldrich - 371270

Packaging
1 g in glass bottle