2,6-Dimethylcyclohexanone, mixture of isomers - CAS 2816-57-1
Catalog: |
BB019781 |
Product Name: |
2,6-Dimethylcyclohexanone, mixture of isomers |
CAS: |
2816-57-1 |
Synonyms: |
2,6-dimethylcyclohexan-1-one |
IUPAC Name: | 2,6-dimethylcyclohexan-1-one |
Description: | 2,6-Dimethylcyclohexanone, mixture of isomers (CAS# 2816-57-1) is used as a reagent in the preparation of N-heterocycles via photochemical rearrangement of chloroactams. |
Molecular Weight: | 126.20 |
Molecular Formula: | C8H14O |
Canonical SMILES: | CC1CCCC(C1=O)C |
InChI: | InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3 |
InChI Key: | AILVYPLQKCQNJC-UHFFFAOYSA-N |
Boiling Point: | 174-176 °C |
Density: | 0.92 g/cm3 |
MDL: | MFCD00001637 |
LogP: | 2.01160 |
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 |
22169867 | 20111106 | Scalable enantioselective total synthesis of taxanes | Nature chemistry |
16841901 | 20060715 | Multiplexed rectilinear ion trap mass spectrometer for high-throughput analysis | Analytical chemistry |
16408967 | 20060120 | Synthesis of diazeniumdiolates from the reactions of nitric oxide with enolates | The Journal of organic chemistry |
Complexity: | 106 |
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: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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