Ethyl 5-Bromovalerate - ≥97%(GC) , CAS No.14660-52-7

CAS: 14660-52-7 Cat. No.: E156150 Molecular Weight: 209.08 EC Number: 238-705-2

GRADE & PURITY ≥97%(GC)

Synonyms

5-bromo valeric acid ethyl ester | Pentanoic acid, 5-bromo-, ethyl ester | W-109031 | 2H-1,2-THIAZINE, TETRAHYDRO-, 1,1-DIOXIDE | 5-Bromopentanoate ethyl ester | NSC190642 | Valeric acid, 5-bromo-, ethyl ester | AG6TP2H7HL | BP-12642 | FT-0620182 | 5-brom

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Ethyl 5-bromovalerate was used in the preparation of S(γ-Carboxypropyl)-DL-homocysteine and S(δ-Carboxybutyl)-DL-homocysteine. It was also used in the preparation of ethyl 5-azidovalerate.

Specifications

Synonyms

5-bromo valeric acid ethyl ester | Pentanoic acid, 5-bromo-, ethyl ester | W-109031 | 2H-1, 2-THIAZINE, TETRAHYDRO-, 1, 1-DIOXIDE | 5-Bromopentanoate ethyl ester | NSC190642 | Valeric acid, 5-bromo-, ethyl ester | AG6TP2H7HL | BP-12642 | FT-0620182 | 5-brom

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488186260
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186260
• Canonical Smiles: CCOC(=O)CCCCBr
• IUPAC Name: ethyl 5-bromopentanoate
• InChIKey: AFRWBGJRWRHQOV-UHFFFAOYSA-N
• INCHI: 1S/C7H13BrO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3
• Isomeric SMILES: CCOC(=O)CCCCBr
• WGK Germany: 3
• Molecular Weight: 209.08
• Reaxy-Rn: 1752023
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752023&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 esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid 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 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

Chemical and Physical Properties

• Solubility: Not miscible or difficult to mix in water.
• Sensitivity: Light Sensitive.
• Refractive Index: 1.458
• Flash Point(°F): 217 °F
• Flash Point(°C): 103 °C
• Boil Point(°C): 104-109 °C/12 mmHg
• Molecular Weight: 209.080 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• 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: 93.600
• 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

References

1. Wensi Li, Shengyu Feng.  (2021)  New Functionalized Ionic Liquids Based on POSS for the Detection of Fe3+ Ion.  Polymers,  13  (2): (196).  [PMID:33430471] [10.3390/polym13020196]