4-METHYLCYCLOHEXANONE

• CAS: 589-92-4
• Catalog Number: ACM589924
• Category: Other Products
• Molecular Weight: 112.17
• Molecular Formula: C7H12O
• Synonyms: Tetrahydro-p-cresol
• IUPAC Name: 4-Methylcyclohexan-1-one
• Canonical SMILES: CC1CCC(=O)CC1
• InChI: InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
• InChI Key: VGVHNLRUAMRIEW-UHFFFAOYSA-N
• Boiling Point: 169-171 °C(lit.)
• Melting Point: -41 °C
• Flash Point: 105 °F
• Density: 0.914 g/mL at 25 °C(lit.)
• Solubility: Insoluble in water, soluble in oils
• Appearance: Clear colorless to slightly yellow liqiud
• Storage: Store below +30 °C
• Complexity: 86.6
• Defined Atom Stereocenter Count: 0
• Exact Mass: 112.088815002
• Formal Charge: 0
• Heavy Atom Count: 8
• Hydrogen Bond Acceptor Count: 1
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• Monoisotopic Mass: 112.088815002
• Refractive Index: n20/D 1.4443(lit.)
• Rotatable Bond Count: 0
• Topological Polar Surface Area: 17.1 Ų
• XLogP3-AA: 1.4

Synthetic Use

Downstream Synthesis Route 1

• 589-92-4

• 6627-55-0

Reference: [1] Journal of Chemical Research - Part S, 2000, # 7, p. 328 - 329

Downstream Synthesis Route 2

• 589-92-4
• 98-95-3

• 20440-95-3

Reference: [1] Catalysis Science and Technology, 2017, vol. 7, # 11, p. 2170 - 2182

Downstream Synthesis Route 3

• 589-92-4
• 105-56-6

• 76981-71-0

Reference: [1] eLife, 2018, vol. 7,

Downstream Synthesis Route 4

• 774-47-0
• 589-92-4

• 1764-61-0

Reference: [1]Ali; Wiggin
[Synthetic Communications, 2001, vol. 31, # 21, p. 3383 - 3393]

Downstream Synthesis Route 5

• 77287-34-4
• 589-92-4

• 2523-55-9
• 2523-56-0

Reference: [1]Journal of Organic Chemistry,1958,vol. 23,p. 1858,1860

* For details of the synthesis route, please refer to the original source to ensure accuracy.