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2,3-Dimethylsuccinic acid - 98%, high purity , CAS No.13545-04-5
Description générale
Synonymes
InChI=1/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10 | FT-0716862 | NSC 400523 | Succinic acid, 2,3-dimethyl- | .alpha.,.beta.-Dimethylsuccinic acid | 2,3-Dimethylsuccinic acid | EINECS 236-915-9 | Succinic acid,3-dimethyl-, meso- | 2,3-dimeth
Spécifications et pureté
≥98%
Température de stockage
Room temperature
Expédié en
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Classe
Fatty Acyls
Subclass
Fatty acids and conjugates
Intermediate Tree Nodes
Branched fatty acids
Direct Parent
Methyl-branched fatty acids
Alternative Parents
Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Methyl-branched fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Noms et identifiants
Pubchem Sid
488181448
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488181448
IUPAC Name
2,3-dimethylbutanedioic acid
INCHI
InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
InChIKey
KLZYRCVPDWTZLH-UHFFFAOYSA-N
Smiles
CC(C(C)C(=O)O)C(=O)O
Isomères SMILES
CC(C(C)C(=O)O)C(=O)O
WGK Allemagne
3
Poids moléculaire
146.14
Beilstein
1723930
Reaxy-Rn
1723928
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1723928&ln=
Certificats (CoA, COO, BSE/TSE et tableau d'analyse)
Propriétés chimiques et physiques
Poids moléculaire
146.140 g/mol
XLogP3
0.400
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
146.058 Da
Monoisotopic Mass
146.058 Da
Topological Polar Surface Area
74.600 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
134.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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H2421208