Ethyl 5-Methyl-3-oxohexanoate - CAS 34036-16-3

Catalog:	BB021942
Product Name:	Ethyl 5-Methyl-3-oxohexanoate
CAS:	34036-16-3
Synonyms:	5-methyl-3-oxohexanoic acid ethyl ester; ethyl 5-methyl-3-oxohexanoate

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Computed Properties

IUPAC Name:	ethyl 5-methyl-3-oxohexanoate
Description:	Ethyl 5-Methyl-3-oxohexanoate (CAS# 34036-16-3) is used in preparation of (dichloropyridinyl)(isopropyldimethypyrazolopyridinylmethyl)cyanoguanidine analogs as S1PR2 antagonists.
Molecular Weight:	172.22
Molecular Formula:	C9H16O3
Canonical SMILES:	CCOC(=O)CC(=O)CC(C)C
InChI:	InChI=1S/C9H16O3/c1-4-12-9(11)6-8(10)5-7(2)3/h7H,4-6H2,1-3H3
InChI Key:	FNVGQABNHXEIBU-UHFFFAOYSA-N
Boiling Point:	213.2 °C at 760 mmHg
Density:	0.967 g/cm³
Appearance:	Colorless to yellow liquid
MDL:	MFCD00086868
LogP:	1.55480

Publication Number	Title	Priority Date
WO-2019056515-A1	IRIDIUM HYBRIDED COMPOUND COORDINATED WITH MULTI-SUBSTITUTED QUINOLINE, PROCESS FOR PREPARING THE SAME AND APPLICATION THEREOF	20170921
EP-3578540-A1	Dialkylzinc- and dialkylzinc partial hydrolysate-containing solutions, and method for producing zinc oxide thin film using said solutions	20170202
US-2021009813-A1	Dialkylzinc- and dialkylzinc partial hydrolysate-containing solution, and method for producing zinc oxide thin film using solution	20170202
AU-2017382185-A1	Pyrazole derivatives as MALT1 inhibitors	20161221
BR-112019012355-A2	pyrazole derivatives as malt1 inhibitors	20161221

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	161
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:	6
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5