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3-Methyl-2,4-pentanedione, mixture of tautomers

3-Methyl-2,4-pentanedione, mixture of tautomers - CAS 815-57-6

Catalog:	BB036668
Product Name:	3-Methyl-2,4-pentanedione, mixture of tautomers
CAS:	815-57-6
Synonyms:	3-methylpentane-2,4-dione

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Computed Properties

IUPAC Name:	3-methylpentane-2,4-dione
Description:	3-Methyl-2,4-pentanedione, mixture of tautomers (CAS# 815-57-6) is a useful research chemical.
Molecular Weight:	114.14
Molecular Formula:	C6H10O2
Canonical SMILES:	CC(C(=O)C)C(=O)C
InChI:	InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3
InChI Key:	GSOHKPVFCOWKPU-UHFFFAOYSA-N
Boiling Point:	173 °C at 760 mmHg
Melting Point:	190-191 °C
Purity:	95+ %
Density:	0.981 g/cm³
Appearance:	Clear colourless to yellow liquid
MDL:	MFCD00008762
LogP:	0.80050

Publication Number	Title	Priority Date
CN-113307729-A	Preparation method of high-performance aluminum acetylacetonate	20210414
CN-112940567-A	High-weather-resistance rubber coating and preparation method thereof	20210206
CN-112552353-A	Iridium metal complex and organic photoelectric element using same	20201227
CN-112680219-A	Composition and organic electroluminescent element comprising same	20201227
CN-112608038-A	Antireflection and permeation-increasing liquid for repairing photovoltaic module glass and preparation method thereof	20201223

PMID	Publication Date	Title	Journal
21189019	20110127	Identifying chelators for metalloprotein inhibitors using a fragment-based approach	Journal of medicinal chemistry
21201073	20080927	Poly[bis-(μ(3)-acetato-κO,O':O:O')bis-(μ(2)-acetato-κO,O':O)(μ(2)-2,5-dimethyl-benzene-1,4-diol-κO:O')dilead(II)]	Acta crystallographica. Section E, Structure reports online
17893824	20071010	Reactivity of niobium(v) and tantalum(v) halides with carbonyl compounds: synthesis of simple coordination adducts, C-H bond activation, C=O protonation, and halide transfer	Dalton transactions (Cambridge, England : 2003)
17428039	20070503	Diketone radical cations: ketonic and enolic forms as revealed by matrix EPR studies and DFT calculations	The journal of physical chemistry. A

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	102
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.068079557
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	114.068079557
Rotatable Bond Count:	2
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4