4-(2-methylbutan-2-yl)cyclohexan-1-one

• ChemBase ID: 108871
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: CCC(C)(C)C1CCC(=O)CC1
• Canonical SMILES: CCC(C1CCC(=O)CC1)(C)C
• InChI: InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3
• InChIKey: DCSKAMGZSIRJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylbutan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: 4-(2-methylbutan-2-yl)cyclohexan-1-one
• Synonyms: 4-tert-AMYLCYCLOHEXANONE; 4-(tert-Pentyl)cyclohexanone; 4-tert-Amylcyclohexanone; 4-(1,1-Dimethylpropyl)cyclohexanone; 4-tert-Pentylcyclohexanone; 4-叔丁基环己酮

Database IDs

• CAS Number: 16587-71-6
• EC Number: 240-642-0
• MDL Number: MFCD00013798
• Beilstein Number: 2240475
• PubChem SID: 162094468
• PubChem CID: 27941

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.251417
• LogD (pH = 7.4): 3.251417
• Log P: 3.251417
• Molar Refractivity: 51.0217 cm^3
• Polarizability: 20.341894 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-125°C/16mm
• Density: 0.92
• Refractive Index: 1.4690

Safety Information

• RTECS: GW1960000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05209046

MP Biomedicals Rare Chemical collection