Isobutyl acetoacetate - CAS 7779-75-1

Catalog:	BB036041
Product Name:	Isobutyl acetoacetate
CAS:	7779-75-1
Synonyms:	2-methylpropyl 3-oxobutanoate

Technical Data

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Computed Properties

IUPAC Name:	2-methylpropyl 3-oxobutanoate
Description:	Isobutyl acetoacetate (CAS# 7779-75-1) is a building block that has been used as a reactant in the preparation of b-annulated 1,4-dihydropyridine derivatives as TGFβ signaling inhibitors.
Molecular Weight:	158.19
Molecular Formula:	C8H14O3
Canonical SMILES:	CC(C)COC(=O)CC(=O)C
InChI:	InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
InChI Key:	ZYXNLVMBIHVDRH-UHFFFAOYSA-N
Boiling Point:	100 °C (22 mmHg)
Density:	0.98 g/cm³
Solubility:	1.742e+004 mg/L at 25 °C (est)
Appearance:	Clear liquid
LogP:	1.16470

Publication Number	Title	Priority Date
CN-113249033-A	Condensed fluorine-containing release agent and preparation method of main component	20210415
CN-112552483-A	Self-induced photoepoxy methacrylate resin and synthetic method thereof	20201116
EP-3889222-A1	Curable potting composition free of substances of very high concern	20200330
WO-2021197856-A1	Curable potting composition free of substances of very high concern	20200330
CN-113045417-A	Process for producing acetoacetic ester by green catalytic method	20191229

PMID	Publication Date	Title	Journal
22346927	20120201	Diisobutyl 4-(3-eth-oxy-4-hy-droxy-phen-yl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate	Acta crystallographica. Section E, Structure reports online
21237135	20110218	Permeabilization induced by lipid II-targeting lantibiotic nisin and its effect on the bioconversion of vitamin D3 to 25-hydroxyvitamin D3 by Rhodococcus erythropolis	Biochemical and biophysical research communications

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Related Functional Groups

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[70199-62-1]
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[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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Complexity:	149
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:	5
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2