Methyl 3-bromobutanoate - ≥97% , CAS No.21249-59-2

CAS: 21249-59-2 Cat. No.: M588113 Molecular Weight: 181.03 EC Number: ‘244-294-0

GRADE & PURITY ≥97%

Synonyms

MFCD00039174 | Butyric acid, 3-bromo-, methyl ester | 2-Bromo methyl butyrate | Methyl 3-bromobutanoate | AS-50313 | Methyl3-bromobutanoate | Methyl 3-bromobutyrate | methyl 3-bromo-butyrate | 3-Bromobutyric acid methyl ester | EINECS 244-294-0 | Butanoic

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD00039174 | Butyric acid, 3-bromo-, methyl ester | 2-Bromo methyl butyrate | Methyl 3-bromobutanoate | AS-50313 | Methyl3-bromobutanoate | Methyl 3-bromobutyrate | methyl 3-bromo-butyrate | 3-Bromobutyric acid methyl ester | EINECS 244-294-0 | Butanoic

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(CC(=O)OC)Br
• IUPAC Name: methyl 3-bromobutanoate
• InChIKey: WJYBMWHJTZBYSO-UHFFFAOYSA-N
• INCHI: 1S/C5H9BrO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3
• Isomeric SMILES: CC(CC(=O)OC)Br
• Molecular Weight: 181.03
• Reaxy-Rn: 1720857
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720857&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 181.030 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 179.979 Da
• Monoisotopic Mass: 179.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 82.500
• 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