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Itaconic acid

CAT: 1410-M19675-03Size: 1 gDry Ice: NoHazardous: No
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Description
Itaconic acid also known as itaconate belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. Itaconic acid exists as a solid soluble (in water) and a weakly acidic compound (based on its pKa) . Itaconic acid has been detected in multiple biofluids such as sweat and urine.
CAS Number
97-65-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
130.1
Molecular Formula
C5H6O4
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Itaconic acid

Itaconic acid is a dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group. It has a role as a fungal metabolite and a human metabolite. It is a dicarboxylic fatty acid, a dicarboxylic acid and an olefinic compound. It is functionally related to a succinic acid. It is a conjugate acid of an itaconate(2-).

CAS Number97-65-4
PubChem CID811
IUPAC Name2-methylidenebutanedioic acid
Molecular FormulaC5H6O4
Molecular Weight130.10
XLogP-0.1
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity158
SMILES
C=C(CC(=O)O)C(=O)O
InChI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
InChIKey
LVHBHZANLOWSRM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Itaconic acid
CAS: 97-65-4
CID: 811
Formula: C5H6O4
MW: 130.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight130.10
XLogP3-0.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass130.02660867
Monoisotopic Mass130.02660867
Topological Polar Surface Area74.6 Ų
Heavy Atom Count9
Formal Charge0
Complexity158
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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