Acetoxyacetone - CAS 592-20-1

Catalog:	BB030299
Product Name:	Acetoxyacetone
CAS:	592-20-1
Synonyms:	2-oxopropyl acetate

Technical Data

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Computed Properties

IUPAC Name:	2-oxopropyl acetate
Description:	Acetoxyacetone (CAS# 592-20-1) is an building block in the synthesis of various pharmaceutical and organic compounds.
Molecular Weight:	116.12
Molecular Formula:	C5H8O3
Canonical SMILES:	CC(=O)COC(=O)C
InChI:	InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
InChI Key:	DBERHVIZRVGDFO-UHFFFAOYSA-N
Boiling Point:	174-176 ℃ (lit.)
Purity:	Practical
Density:	1.075 g/cm³
Solubility:	slightly
Appearance:	Clear pale yellow to amber liquid
Storage:	Refrigerator
MDL:	MFCD00042848
LogP:	0.13850
Vapor Pressure:	1.0 [mmHg]

Publication Number	Title	Priority Date
WO-2015153666-A1	Ground meat replicas	20140331
WO-2014202577-A1	Process for the regeneration of a supported noble metal catalyst	20130617
WO-2014184355-A1	Perhydroquinoxaline derivatives useful as analgesics	20130517
US-2014124741-A1	Devices containing organic polymeric multi-metallic composites	20121108
US-2014128551-A1	Organic polymeric multi-metallic composites	20121108

PMID	Publication Date	Title	Journal
22199680	20111201	2-(4-Bromo-phen-yl)-2-oxoethyl 4-methyl-benzoate	Acta crystallographica. Section E, Structure reports online
22065030	20111001	2-(4-Chloro-phen-yl)-2-oxoethyl 4-hy-droxy-benzoate	Acta crystallographica. Section E, Structure reports online
22229056	20110101	A genomic reappraisal of symbiotic function in the aphid/Buchnera symbiosis: reduced transporter sets and variable membrane organisations	PloS one
17567127	20070709	Electronic structure of neutral and monoanionic tris(benzene-1,2-dithiolato)metal complexes of molybdenum and tungsten	Inorganic chemistry
16233034	20010101	Practical production of (S)-1,2-propanediol and its derivative through baker's yeast-mediated reduction	Journal of bioscience and bioengineering

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Complexity:	106
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	116.047344113
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	116.047344113
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1