2,2-Dimethylcyclohexanone - CAS 1193-47-1
Catalog: |
BB004478 |
Product Name: |
2,2-Dimethylcyclohexanone |
CAS: |
1193-47-1 |
Synonyms: |
2,2-dimethylcyclohexan-1-one |
IUPAC Name: | 2,2-dimethylcyclohexan-1-one |
Description: | 2,2-Dimethylcyclohexanone (CAS# 1193-47-1) is a useful synthetic intermediate. It is used as a reagent to prepare 9-cis-retinoic acid ring-demethylated analogs. It is also used to prepare selective Janus kinase inhibitors for the treatment of autoimmune diseases and organ transplant rejection. |
Molecular Weight: | 126.20 |
Molecular Formula: | C8H14O |
Canonical SMILES: | CC1(CCCCC1=O)C |
InChI: | InChI=1S/C8H14O/c1-8(2)6-4-3-5-7(8)9/h3-6H2,1-2H3 |
InChI Key: | KNSPBSQWRKKAPI-UHFFFAOYSA-N |
Boiling Point: | 170.6 °C at 760 mmHg |
Melting Point: | -20 °C (lit.) |
Purity: | 95 % |
Density: | 0.892 g/cm3 |
Appearance: | Colorless liquid |
MDL: | MFCD00134382 |
LogP: | 2.15570 |
GHS Hazard Statement: | H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] |
Precautionary Statement: | P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
15606110 | 20041223 | Dichloromethane activation. Direct methylenation of ketones and aldehydes with CH2Cl2 promoted by Mg/TiCl4/THF | Organic letters |
Complexity: | 125 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 126.104465066 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 126.104465066 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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