Diethyl 1,3-acetonedicarboxylate - CAS 105-50-0

Name: Diethyl 1,3-acetonedicarboxylate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB001656
Product Name:	Diethyl 1,3-acetonedicarboxylate
CAS:	105-50-0
Synonyms:	diethyl 3-oxopentanedioate

Technical Data

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Computed Properties

IUPAC Name:	diethyl 3-oxopentanedioate
Description:	Diethyl 1,3-acetonedicarboxylate (CAS# 105-50-0) is a reactant used in the synthesis of 2-(3-benzoylthioureido)-thiophene-3-carbonitrile derivatives with antimicrobial activity.
Molecular Weight:	202.20
Molecular Formula:	C9H14O5
Canonical SMILES:	CCOC(=O)CC(=O)CC(=O)OCC
InChI:	InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3
InChI Key:	ZSANYRMTSBBUCA-UHFFFAOYSA-N
Boiling Point:	250 °C
Density:	1.112 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00009200
LogP:	0.46190

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1431966-64-1]C10H17ClN2O2S
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[91552-11-3]C10H9ClO2
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22471370	20120501	Selective inhibitory action of Biginelli-type dihydropyrimidines on depolarization-induced arterial smooth muscle contraction	The Journal of pharmacy and pharmacology
21202607	20080517	Ethyl 6-ethoxy-carbonyl-methyl-4-(2-hydroxy-phen-yl)-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate	Acta crystallographica. Section E, Structure reports online

Complexity:	199
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	202.08412354
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	202.08412354
Rotatable Bond Count:	8
Topological Polar Surface Area:	69.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7