tert-Butyl acetoacetate - CAS 1694-31-1

Name: tert-Butyl acetoacetate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB012545
Product Name:	tert-Butyl acetoacetate
CAS:	1694-31-1

Technical Data

Patents

Literatures

Computed Properties

IUPAC Name:	tert-butyl 3-oxobutanoate
Description:	tert-Butyl acetoacetate (CAS# 1694-31-1) is a chemical reagent used in the preparation of a potent Bcl-2/Bcl-xL inhibitor used in tumor inhibition. Also used in the synthesis of potent small molecule-peptide conjugates in HIV-1 inhibition.
Molecular Weight:	158.19
Molecular Formula:	C8H14O3
Canonical SMILES:	CC(=O)CC(=O)OC(C)(C)C
InChI:	InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
InChI Key:	JKUYRAMKJLMYLO-UHFFFAOYSA-N
Boiling Point:	190°C
Purity:	97%
Density:	0.954 g/cm³
Appearance:	Liquid
Storage:	Keep container tightly closed in a cool, dark and well-ventilated place.
MDL:	MFCD00008811
LogP:	1.30720

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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
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[927676-51-5]C10H6BrNO3
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

Publication Number	Title	Priority Date
CN-113149884-A	Low-cost clean preparation method of 2, 4-dimethylpyrrole-3, 5-diformate	20210318
CN-112679421-A	Synthesis method of (R) -3-chloropyridyl-2-trifluoroethylamine hydrochloride	20210104
CN-112642485-A	Acetoacetic acid tert-butyl ester catalyst and preparation method thereof	20201223
CN-112457258-A	Preparation method of oxalaggrin sodium and intermediate thereof	20201126
CN-112446092-A	Vehicle structural part damage testing method, device, equipment and storage medium	20201124

PMID	Publication Date	Title	Journal
21598988	20110701	Synthesis of indenoporphyrins, highly modified porphyrins with reduced diatropic characteristics	The Journal of organic chemistry
22174604	20110101	Review of crystalline structures of some selected homologous series of rod-like molecules capable of forming liquid crystalline phases	International journal of molecular sciences
19781851	20100215	Effect of zinc on the transformation of haloacetic acids (HAAs) in drinking water	Journal of hazardous materials
20057134	20100101	Improved synthesis of three methyl-branched pheromone components produced by the female lichen moth	Bioscience, biotechnology, and biochemistry
19534130	20090501	Biodegradation of haloacetic acids by bacterial isolates and enrichment cultures from drinking water systems	Environmental science & technology

Complexity:	165
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.094294304
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	158.094294304
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1