Ethyl pivaloylacetate - CAS 17094-34-7

Catalog:	BB012687
Product Name:	Ethyl pivaloylacetate
CAS:	17094-34-7
Synonyms:	ethyl 4,4-dimethyl-3-oxopentanoate

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Computed Properties

IUPAC Name:	ethyl 4,4-dimethyl-3-oxopentanoate
Description:	Ethyl pivaloylacetate (CAS# 17094-34-7) is a useful research chemical compound.
Molecular Weight:	172.22
Molecular Formula:	C9H16O3
Canonical SMILES:	CCOC(=O)CC(=O)C(C)(C)C
InChI:	InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3
InChI Key:	VUYNTIDSHCJIKF-UHFFFAOYSA-N
Boiling Point:	88-90 °C (10 mmHg)
Density:	0.967 g/cm³
Appearance:	Liquid
MDL:	MFCD00042886
LogP:	1.55480

Publication Number	Title	Priority Date
CN-111793033-A	Preparation method of plinabulin intermediate imidazole formaldehyde compound	20200810
US-2021079226-A1	Metallophthalocyanine-zno hollow nanospheres composite	20190912
WO-2020118116-A1	Heterocyclyl polymethine ir chromophores	20181205
JP-2019175950-A	Semiconductor substrate with passivation layer, solar cell element, and solar cell	20180327
JP-2019175951-A	Passive layer-attached semiconductor substrate and manufacturing method thereof, solar cell element and manufacturing method thereof, and solar cell	20180327

PMID	Publication Date	Title	Journal
16826293	20060721	Stereoselective ketone reduction by a carbonyl reductase from Sporobolomyces salmonicolor. Substrate specificity, enantioselectivity and enzyme-substrate docking studies	Organic & biomolecular chemistry

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Carbonyl Compounds

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GHS Hazard Statement:	H227 (100%): Combustible liquid [Warning Flammable liquids]
Precautionary Statement:	P210, P280, P370+P378, P403, and P501
Signal Word:	Warning

Complexity:	177
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.109944368
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	172.109944368
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6