Ethyl 3-Acetyl-4-oxopentanoate - CAS 18835-02-4

Catalog:	BB014509
Product Name:	Ethyl 3-Acetyl-4-oxopentanoate
CAS:	18835-02-4
Synonyms:	3-acetyl-4-oxopentanoic acid ethyl ester; ethyl 3-acetyl-4-oxopentanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-acetyl-4-oxopentanoate
Description:	Ethyl 3-Acetyl-4-oxopentanoate (CAS# 18835-02-4 ) is a useful research chemical.
Molecular Weight:	186.21
Molecular Formula:	C9H14O4
Canonical SMILES:	CCOC(=O)CC(C(=O)C)C(=O)C
InChI:	InChI=1S/C9H14O4/c1-4-13-9(12)5-8(6(2)10)7(3)11/h8H,4-5H2,1-3H3
InChI Key:	NKGFIBABDQHCHZ-UHFFFAOYSA-N
Boiling Point:	286.2 °C at 760 mmHg
Density:	1.062 g/cm³
MDL:	MFCD06384307
LogP:	0.73380

Publication Number	Title	Priority Date
US-10851073-B2	Protein tyrosine phosphatase inhibitors and methods of use thereof	20190314
US-2020299246-A1	Protein tyrosine phosphatase inhibitors and methods of use thereof	20190314
WO-2020186199-A1	Protein tyrosine phosphatase inhibitors and methods of use thereof	20190314
TW-202100515-A	Protein tyrosine phosphatase inhibitors and methods of use thereof	20190314
AU-2017341324-A1	Substituted 6-(1H-pyrazol-1-yl)pyrimidin-4-amine derivatives and uses thereof	20161014

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	206
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.08920892
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	186.08920892
Rotatable Bond Count:	6
Topological Polar Surface Area:	60.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0