4-(1,1-Dimethylethyl) 2-bromobutanedioate - ≥95% , CAS No.914224-26-3

CAS: 914224-26-3 Cat. No.: D1259050 Numero EC: 815-662-3 PubChem CID: 45358286

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CC(C)(C)OC(=O)CC(C(=O)O)Br

IUPAC Name

2-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

InChIKey

DRYUSTNSODJZDB-UHFFFAOYSA-N

INCHI

1S/C8H13BrO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4H2,1-3H3,(H,11,12)

Isomeri SMILES

CC(C)(C)OC(=O)CC(C(=O)O)Br

CAS alternativo

914224-26-3

PubChem CID

45358286

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Halogenated fatty acids
• Alternative Parents: Fatty acid esters Branched fatty acids Dicarboxylic acids and derivatives Alpha-halocarboxylic acids Carboxylic acid esters Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Fatty acid ester - Halogenated fatty acid - Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Alkyl bromide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Organobromide - Organohalogen compound - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 253.090 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 252 Da
• Monoisotopic Mass: 252 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 914224-26-3. InChIKey DRYUSTNSODJZDB-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.