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3-Oxopentanedioic acid (Standard)

CAT: 0804-HY-W007752RSize: 1 EachDry Ice: NoHazardous: No
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Description
3-Oxopentanedioic acid (Standard) is the analytical standard of 3-Oxopentanedioic acid. This product is intended for research and analytical applications. 3-Oxopentanedioic acid is a dicarboxylic acid that is easily brominated. 3-Oxopentanedioic acid can be used as an intermediate in organic chemical synthesis[1][2][3].
CAS Number
542-05-2
Target
Drug Intermediate; Endogenous Metabolite; Reference Standards
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Others
Smiles
O=C(CC(O)=O)CC(O)=O
Molecular Formula
C5H6O5
Molecular Weight
146.10
References & Citations
[1]Sevcík P, et al. Carbon dioxide evolution in a Belousov-Zhabotinsky type oscillating reaction with acetonedicarboxylic acid. J Phys Chem A. 2007 Oct 11;111 (40) :10050-4.|[2]Abignente E, et al. Research on heterocyclic compounds. XIII. Synthesis of 4, 5‐dihydro‐5‐oxo‐3‐isoxazoleacetic acid and related compounds. Journal of heterocyclic chemistry, 1983, 20 (6) : 1597-1599.|[3]Liu ZQ, et al. Formation of brominated trihalomethanes during chlorination or ozonation of natural organic matter extracts and model compounds in saline water. Water Res. 2018 Oct 15;143:492-502.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Acetonedicarboxylic acid

3-Oxoglutaric acid is an oxo carboxylic acid. It is a conjugate acid of a 3-oxoglutarate(2-).

CAS Number542-05-2
PubChem CID68328
IUPAC Name3-oxopentanedioic acid
Molecular FormulaC5H6O5
Molecular Weight146.10
XLogP-0.7
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count10
Formal Charge0
Complexity153
SMILES
C(C(=O)CC(=O)O)C(=O)O
InChI
InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
InChIKey
OXTNCQMOKLOUAM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acetonedicarboxylic acid
CAS: 542-05-2
CID: 68328
Formula: C5H6O5
MW: 146.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight146.10
XLogP3-0.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass146.02152329
Monoisotopic Mass146.02152329
Topological Polar Surface Area91.7 Ų
Heavy Atom Count10
Formal Charge0
Complexity153
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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