Methyl 2-bromohexanoate - ≥98% , CAS No.5445-19-2

CAS: 5445-19-2 Cat. No.: M111380 Fórmula: C₇H₁₃BrO₂ Peso molecular: 209.08 Beilstein Registry Number: 1722052 Número EC: 226-643-9

GRADE & PURITY ≥98%

Synonyms

FT-0628442 | 2-Bromohexanoicacidmethylester | SCHEMBL873757 | 4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1'-Biphenyl]-2-carbonitrile | AKOS015917714 | YGLPDRIMFIXNBI-UHFFFAOYSA-N | DTXSID9052715 | NSC21976 | NSC-21976 | A826842 | methy

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

FT-0628442 | 2-Bromohexanoicacidmethylester | SCHEMBL873757 | 4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1'-Biphenyl]-2-carbonitrile | AKOS015917714 | YGLPDRIMFIXNBI-UHFFFAOYSA-N | DTXSID9052715 | NSC21976 | NSC-21976 | A826842 | methy

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488186924

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186924

Sonrisas canónicas

CCCCC(C(=O)OC)Br

IUPAC Name

methyl 2-bromohexanoate

InChIKey

YGLPDRIMFIXNBI-UHFFFAOYSA-N

INCHI

1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3

Isómeros SMILES

CCCCC(C(=O)OC)Br

WGK Alemania

3

Peso molecular

209.08

Beilstein

1722052

Reaxy-Rn

1722052

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722052&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Methyl esters Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl bromide - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

• Sensibilidad: Light sensitive.
• Índice de refracción: 1.455
• Punto de inflamación (°F): 156.2 °F
• Punto de inflamación (°C): 69 °C
• Punto de ebullición (°C): 94 °C/15 mmHg
• Peso molecular: 209.080 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 208.01 Da
• Monoisotopic Mass: 208.01 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 104.000
• 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

Preguntas frecuentes

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, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

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 5445-19-2, the molecular formula is C7H13BrO2, and the molecular weight is 209.08 g/mol. InChIKey YGLPDRIMFIXNBI-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.