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