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2-Methylsuccinic acid

CAT: 0607-C7145-1000Size: 1 gDry Ice: NoHazardous: No
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CAT#:0607-C7145-1000Size:1 g
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CAS Number
498-21-5
Product Name Alternative
2-methylsuccinic acid
Field of Research
Metabolic Enzyme Protease Endogenous Metabolite
Purity
0.98
Solubility
≥25.8 mg/mL in DMSO; ≥24.7 mg/mL in EtOH; ≥20.8 mg/mL in H2O
Smiles
O=C(C(CC(O)=O)C)O
Molecular Formula
C5H8O4
Molecular Weight
132.11
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Methylsuccinic acid

2-methylbutanedioic acid is a dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of a methylsuccinate.

CAS Number498-21-5
PubChem CID10349
IUPAC Name2-methylbutanedioic acid
Molecular FormulaC5H8O4
Molecular Weight132.11
XLogP-0.2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity129
SMILES
CC(CC(=O)O)C(=O)O
InChI
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
InChIKey
WXUAQHNMJWJLTG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methylsuccinic acid
CAS: 498-21-5
CID: 10349
Formula: C5H8O4
MW: 132.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight132.11
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass132.04225873
Monoisotopic Mass132.04225873
Topological Polar Surface Area74.6 Ų
Heavy Atom Count9
Formal Charge0
Complexity129
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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