3,3-Dimethylglutaric acid - ≥98% , CAS No.4839-46-7

CAS: 4839-46-7 Cat. No.: D138897 Formula: HOOCCH₂C(CH₃)₂CH₂COOH Peso molecolare: 160.17 Beilstein Registry Number: 1765439 Numero EC: 225-425-0

GRADE & PURITY ≥98%

Synonyms

NSC 49114 | Glutaric acid,3-dimethyl- | D1322 | UNII-TF8F62R475 | .beta.,.beta.-Dimethylglutaric acid | MFCD00002716 | NCGC00247443-02 | Pentanedioic acid, 3,3-dimethyl- | b,b-Dimethylglutaric acid | AC-8755 | AM20100198 | BB 0305522 | Glutaric acid, 3,3-

Storage

Room temperature

Shipped In

Normal

Panoramica

Reactant involved in:Cyclodehydration of diols;Synthesis of conjugates of betulin derivatives used as anti-HIV agents;Preparation of dimeric peptide antagonists of IgG-FcRn interaction;Microwave-assisted protection of glutaraldehyde;Synthesis of glycyrrhetinic acid derivatives for proteasome inhibition;Catalytic, asymmetric transannular aldolizations.

Specifications

Sinonimi

NSC 49114 | Glutaric acid,3-dimethyl- | D1322 | UNII-TF8F62R475 | .beta.,.beta.-Dimethylglutaric acid | MFCD00002716 | NCGC00247443-02 | Pentanedioic acid, 3,3-dimethyl- | b,b-Dimethylglutaric acid | AC-8755 | AM20100198 | BB 0305522 | Glutaric acid, 3,3-

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488182656

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182656

Sorrisi canonici

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

IUPAC Name

3,3-dimethylpentanedioic acid

InChIKey

DUHQIGLHYXLKAE-UHFFFAOYSA-N

INCHI

1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

160.17

Beilstein

1765439

Reaxy-Rn

1765439

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1765439&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
• Descrizione: 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: Dicarboxylic acids

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

Obiettivi associati (umani)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in water; Soluble in Methanol
• Punto di fusione (°C): 103 °C
• Peso molecolare: 160.170 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 160.074 Da
• Monoisotopic Mass: 160.074 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 153.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 4839-46-7, the molecular formula is C7H12O4, and the molecular weight is 160.17 g/mol. InChIKey DUHQIGLHYXLKAE-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.