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

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Computed Properties

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

Publication Number	Title	Priority Date
WO-2021117456-A1	Treatment liquid and pattern forming method	20191209
WO-2021097057-A1	5-membered heteroarylaminosulfonamides for treating conditions mediated by deficient cftr activity	20191112
US-2021094978-A1	Organic electroluminescent materials and devices	20190926
US-2021062062-A1	Coolant composition and cooling system	20190826
US-2020328075-A1	Cleaning solution and method of cleaning wafer	20190415

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

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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

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