Ethyl (4-methylbenzoyl)acetate - CAS 27835-00-3

Name: Ethyl (4-methylbenzoyl)acetate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB019686
Product Name:	Ethyl (4-methylbenzoyl)acetate
CAS:	27835-00-3
Synonyms:	ethyl 3-(4-methylphenyl)-3-oxopropanoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	ethyl 3-(4-methylphenyl)-3-oxopropanoate
Description:	Ethyl (4-methylbenzoyl)acetate (CAS# 27835-00-3) is a useful research chemical.
Molecular Weight:	206.24
Molecular Formula:	C12H14O3
Canonical SMILES:	CCOC(=O)CC(=O)C1=CC=C(C=C1)C
InChI:	InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChI Key:	GEQMJBPKCOZHMV-UHFFFAOYSA-N
Boiling Point:	244-245 °C (lit.)
Density:	1.056 g/mL at 25 °C (lit.)
Appearance:	Liquid
MDL:	MFCD03424815
LogP:	2.13090

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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
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1018125-51-3]C12H12F3N3O2
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-112209907-A	Method for synthesizing dihydrofuran containing 1, 3-indene dione spiro-skeleton by using microchannel reaction device	20201021
CN-110552018-A	Method for synthesizing 1-naphthol compound based on electrochemical intermolecular cyclization	20191017
CN-110552018-B	Method for synthesizing 1-naphthol compound based on electrochemical intermolecular cyclization	20191017
WO-2020118116-A1	Heterocyclyl polymethine ir chromophores	20181205
EP-3891224-A1	Heterocyclyl polymethine ir chromophores	20181205

Complexity:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.094294304
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	206.094294304
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2