Ethyl 2-methylacetoacetate - CAS 609-14-3

Catalog:	BB030856
Product Name:	Ethyl 2-methylacetoacetate
CAS:	609-14-3
Synonyms:	ethyl 2-methyl-3-oxobutanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 2-methyl-3-oxobutanoate
Description:	Ethyl 2-methylacetoacetate (CAS# 609-14-3) is a useful research chemical.
Molecular Weight:	144.17
Molecular Formula:	C7H12O3
Canonical SMILES:	CCOC(=O)C(C)C(=O)C
InChI:	InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3
InChI Key:	FNENWZWNOPCZGK-UHFFFAOYSA-N
Boiling Point:	187 °C
Purity:	97 %
Density:	1.019 g/cm³
Appearance:	Clear colorless to yellow liquid
MDL:	MFCD00009164
LogP:	0.77460

Publication Number	Title	Priority Date
CN-113061630-A	Multi-enzyme system for supplying alpha-ketoglutaric acid and its use for synthesizing 4-hydroxyisoleucine	20210414
CN-112876507-A	Trisubstituted olefin tertiary phosphine compound and preparation method thereof	20210331
CN-112979713-A	Compound, light-emitting layer guest material, organic electroluminescent device and display device	20210208
CN-111925349-A	Daphnetin derivative as inhibitor and application and pharmaceutical composition thereof	20200903
CN-111440174-A	Pyridine amide compound and preparation method and application thereof	20200402

PMID	Publication Date	Title	Journal
33358762	20210301	The EyeIRR-IS assay: Development and evaluation of an in vitro assay to measure the eye irritation sub-categorization of liquid chemicals	Toxicology in vitro : an international journal published in association with BIBRA
29953848	20180825	Mechanistic-based non-animal assessment of eye toxicity: Inflammatory profile of human keratinocytes cells after exposure to eye damage/irritant agents	Chemico-biological interactions
20702088	20101201	Environmentally benign periphyton bioreactors for controlling cyanobacterial growth	Bioresource technology
20716483	20101201	Enhancement effect of ethyl-2-methyl acetoacetate on triacylglycerols production by a freshwater microalga, Scenedesmus sp. LX1	Bioresource technology
21579146	20100417	3,4-Dimethyl-1H-1,2,4-triazepino[2,3-a]benzimidazol-2(3H)-one	Acta crystallographica. Section E, Structure reports online

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MTBD

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GHS Hazard Statement:	H315 (66.67%): 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

Complexity:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.078644241
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	144.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9