Methoxyacetone - CAS 5878-19-3

Catalog:	BB030161
Product Name:	Methoxyacetone
CAS:	5878-19-3
Synonyms:	1-methoxypropan-2-one

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Computed Properties

IUPAC Name:	1-methoxypropan-2-one
Description:	Methoxyacetone (CAS# 5878-19-3) is used in the bio-amination of ketones in organic solvents.
Molecular Weight:	88.11
Molecular Formula:	C4H8O2
Canonical SMILES:	CC(=O)COC
InChI:	InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3
InChI Key:	CUZLJOLBIRPEFB-UHFFFAOYSA-N
Boiling Point:	118 °C
Melting Point:	78 °C
Purity:	95 %
Density:	0.957 g/cm³
Appearance:	Clear pale yellow to yellow liquid
Storage:	Flammables area
MDL:	MFCD00008768
LogP:	0.22180

Publication Number	Title	Priority Date
WO-2021138315-A1	Compounds and compositions for treating cns disorders	20200103
WO-2021062245-A1	Pyridone compounds and methods of use in the modulation of a protein kinase	20190926
KR-20200138086-A	1,3,4-Oxadiazole Derivative Compounds as Histone Deacetylase 6 Inhibitor, and the Pharmaceutical Composition Comprising the same	20190531
TW-202039436-A	Inhibitors of tgf-beta r1 (alk5) useful to treat cell proliferation disorders	20181227
WO-2020139636-A1	(pyridin-2-yl)amine derivatives as tgf-beta r1 (alk5) inhibitors for the treatment of cancer	20181227

PMID	Publication Date	Title	Journal
16366636	20051229	Protonation thermochemistry of selected hydroxy- and methoxycarbonyl molecules	The journal of physical chemistry. A
12207531	20020911	Mechanism of the double aldol reaction: the first spectroscopic characterization of a carbon-bound boron enolate derived from carboxylic esters	Journal of the American Chemical Society

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GHS Hazard Statement:	H226 (32.58%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P305+P351+P338, P310, P321, P332+P313, P362, P370+P378, P403+P235, and P501
Signal Word:	Danger

Complexity:	49.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	88.052429494
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	88.052429494
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2