3-Oxobutanoic Acid - CAS 541-50-4

Catalog:	BB028527
Product Name:	3-Oxobutanoic Acid
CAS:	541-50-4
Synonyms:	3-oxobutanoic acid; 3-oxobutanoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-oxobutanoic acid
Description:	Lithium Acetoacetate produces neuroprotection effects against N-Methyl-D-aspartate (NMDA)-induced damage of retinal ganglion cells in rats.
Molecular Weight:	102.09
Molecular Formula:	C4H6O3
Canonical SMILES:	CC(=O)CC(=O)O
InChI:	InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
InChI Key:	WDJHALXBUFZDSR-UHFFFAOYSA-N
Boiling Point:	237.7 °C at 760 mmHg
Melting Point:	36.5 °C
Density:	1.182 g/cm³
Solubility:	1000 mg/mL at 20 °C
Appearance:	Solid
MDL:	MFCD00053827
LogP:	0.05010

Publication Number	Title	Priority Date
US-2015378268-A1	Triarylamine derivative and electrophotographic photosensitive member	20140630
EP-2960229-A1	Hydrazone derivative of triphenylamine and electrophotographic photosensitive member	20140627
US-2015378269-A1	Hydrazone derivative of triphenylamine and electrophotographic photosensitive member	20140627
US-2015373993-A1	Endophytes, associated compositions, and methods of use thereof	20140626
WO-2015200902-A2	Endophytes, associated compositions, and methods of use thereof	20140626

PMID	Publication Date	Title	Journal
32634519	20200901	Comparative proteomic analysis of SLC13A5 knockdown reveals elevated ketogenesis and enhanced cellular toxic response to chemotherapeutic agents in HepG2 cells	Toxicology and applied pharmacology
26744017	20160401	Identification of a novel hedycaryol synthase gene isolated from Camellia brevistyla flowers and floral scent of Camellia cultivars	Planta
25686106	20150301	The ketone metabolite β-hydroxybutyrate blocks NLRP3 inflammasome-mediated inflammatory disease	Nature medicine
22879057	20130101	Contribution of brain glucose and ketone bodies to oxidative metabolism	Advances in experimental medicine and biology
22673596	20121101	Glycerophosphocholine enhances growth hormone secretion and fat oxidation in young adults	Nutrition (Burbank, Los Angeles County, Calif.)

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Complexity:	95.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	102.031694049
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	102.031694049
Rotatable Bond Count:	2
Topological Polar Surface Area:	54.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4