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Diethyl butylmalonate

CAT: 0804-HY-44178-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-44178-01Size:1 g
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Description
Diethyl butylmalonate is a competitive inhibitor of succinate dehydrogenase. Diethyl butylmalonate exerts anti-inflammatory effects by inhibiting ROS production. Diethyl butylmalonate also has neuroprotective activity. In addition, Diethyl butylmalonate shows toxicity to T. pyriformis, with its log (IGC50-1) being 0.557. Diethyl butylmalonate can be used in the research of diseases such as Alzheimer's disease[1][2].
CAS Number
133-08-4
UNSPSC
12352211
Hazard Statement
H302, H315, H319, H335
Target
Reactive Oxygen Species (ROS) ; Succinate Dehydrogenase
Type
Reference compound
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB
Applications
COVID-19-immunoregulation
Field of Research
Infection; Inflammation/Immunology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/diethyl-butylmalonate.html
Purity
99.79
Solubility
DMSO : 100 mg/mL (ultrasonic) |H2O : 1 mg/mL (ultrasonic)
Smiles
O=C(OCC)C(CCCC)C(OCC)=O
Molecular Formula
C11H20O4
Molecular Weight
216.27
Precautions
H302, H315, H319, H335
References & Citations
[1]T I Netzeva, et al. Partial least squares modelling of the acute toxicity of aliphatic compounds to Tetrahymena pyriformis. SAR QSAR Environ Res. 2003 Aug;14 (4) :265-83.|[2]Yuan L, et al. Diethyl butylmalonate attenuates cognitive deficits and depression in 5xFAD mice. Front Neurosci. 2024 Nov 11;18:1480000.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Diethyl butylmalonate
CAS Number133-08-4
PubChem CID67244
IUPAC Namediethyl 2-butylpropanedioate
Molecular FormulaC11H20O4
Molecular Weight216.27
XLogP2.9
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count15
Formal Charge0
Complexity183
SMILES
CCCCC(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3
InChIKey
RPNFNBGRHCUORR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diethyl butylmalonate
CAS: 133-08-4
CID: 67244
Formula: C11H20O4
MW: 216.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.27
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass216.13615911
Monoisotopic Mass216.13615911
Topological Polar Surface Area52.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity183
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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