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

CAS: 5345-01-7 Cat. No.: E156403 Formule: C₈H₁₄O₄ Poids moléculaire: 174.2 Beilstein Registry Number: 17(1)231 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98%(T)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(T)

Noms et identifiants

Sourires canoniques

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)

Isomères SMILES

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

Poids moléculaire

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
    • Classe 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
• 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.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Point de fusion (°C): 83 °C
• Poids moléculaire: 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

Foire aux questions

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.