4,4-Dimethyl-2-pentanone - CAS 590-50-1
Catalog: |
BB030258 |
Product Name: |
4,4-Dimethyl-2-pentanone |
CAS: |
590-50-1 |
Synonyms: |
4,4-dimethylpentan-2-one |
IUPAC Name: | 4,4-dimethylpentan-2-one |
Description: | 4,4-Dimethyl-2-pentanone (CAS# 590-50-1) is used in the synthesis of 1,2-Dihydro-2-oxo-6-(2,2-dimethylpropyl)-3-pyridinecarboxylic acid derivatives as oral hypoglycemic agents. |
Molecular Weight: | 114.19 |
Molecular Formula: | C7H14O |
Canonical SMILES: | CC(=O)CC(C)(C)C |
InChI: | InChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3 |
InChI Key: | AZASWMGVGQEVCS-UHFFFAOYSA-N |
Boiling Point: | 128.1 °C at 760 mmHg |
Purity: | 98+ % |
Density: | 0.809 g/cm3 |
Appearance: | Colorless liquid |
MDL: | MFCD00008854 |
LogP: | 2.01160 |
GHS Hazard Statement: | H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] |
Precautionary Statement: | P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
22931373 | 20120913 | Picosecond rotational interconversion adjacent to a C═O bond studied by two-dimensional infrared spectroscopy | The journal of physical chemistry. B |
11878376 | 20020215 | Products and mechanism of the reaction of OH radicals with 2,2,4-trimethylpentane in the presence of NO | Environmental science & technology |
Complexity: | 87.1 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 114.104465066 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 114.104465066 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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