3-Ethyl-3-methylglutaric Acid - ≥98%(T) , CAS No.5345-01-7

CAS: 5345-01-7 Cat. No.: E156403 Fórmula: C₈H₁₄O₄ Peso molecular: 174.2 Beilstein Registry Number: 17(1)231 Número EC: 226-294-2

GRADE & PURITY ≥98%(T)

Synonyms

E0285 | DTXSID20201613 | 3-ethyl-3-methyl glutaric acid | AB01329895-02 | Ethylmethylglutaricacid | SCHEMBL1335602 | .beta.-Methyl-.beta.-ethylglutaric acid | 3-Ethyl-3-methylpentanedioicacid | 3-Ethyl-3-methylglutaric acid | 3-ethyl-3-methyl-glutaric aci

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

E0285 | DTXSID20201613 | 3-ethyl-3-methyl glutaric acid | AB01329895-02 | Ethylmethylglutaricacid | SCHEMBL1335602 | .beta.-Methyl-.beta.-ethylglutaric acid | 3-Ethyl-3-methylpentanedioicacid | 3-Ethyl-3-methylglutaric acid | 3-ethyl-3-methyl-glutaric aci

Especificaciones y pureza

≥98%(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(T)

Nombres e identificadores

Sonrisas canónicas

CCC(C)(CC(=O)O)CC(=O)O

IUPAC Name

3-ethyl-3-methylpentanedioic acid

InChIKey

XAWFHZMTJUGGEE-UHFFFAOYSA-N

INCHI

1S/C8H14O4/c1-3-8(2,4-6(9)10)5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)

Isómeros SMILES

CCC(C)(CC(=O)O)CC(=O)O

Peso molecular

174.2

Beilstein

17(1)231

Reaxy-Rn

1771293

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1771293&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Punto de fusión (°C): 83 °C
• Peso molecular: 174.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 174.089 Da
• Monoisotopic Mass: 174.089 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5345-01-7, the molecular formula is C8H14O4, and the molecular weight is 174.2 g/mol. InChIKey XAWFHZMTJUGGEE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.