2-Bromohexanoic Acid - ≥98%(GC) , CAS No.616-05-7

CAS: 616-05-7 Cat. No.: B152316 Formula: C₆H₁₁BrO₂ Molecular Weight: 195.06 EC Number: 210-461-1

GRADE & PURITY ≥98%(GC)

Synonyms

alpha-Bromohexanoic acid | BBL011383 | NSC73987 | NSC-73987 | .alpha.-Bromocaproic acid | AS-15504 | NSC 73987 | DL-2-Bromocaproic acid | EN300-20411 | F2191-0204 | SCHEMBL140785 | AKOS000119458 | NCIOpen2_000344 | 2-BROMOCAPRONIC ACID, (+/-)- | DL-.ALPHA

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

The reaction of 2-bromohexanoic acid (2-bromocaproic acid) with 6-(5,6-dipentyl-1,2,4-triazin-3-yl)-2,2′-bipyridine and Cm(III) was studied
2-Bromohexanoic acid was used as an internal standard in the determination of trans,trans-muconic acid (t,t-MA) in urine by GC-MS method

Specifications

Synonyms

alpha-Bromohexanoic acid | BBL011383 | NSC73987 | NSC-73987 | .alpha.-Bromocaproic acid | AS-15504 | NSC 73987 | DL-2-Bromocaproic acid | EN300-20411 | F2191-0204 | SCHEMBL140785 | AKOS000119458 | NCIOpen2_000344 | 2-BROMOCAPRONIC ACID, (+/-)- | DL-.ALPHA

Specifications & Purity

≥98%(GC)

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 528757228
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528757228
• Canonical Smiles: CCCCC(C(=O)O)Br
• IUPAC Name: 2-bromohexanoic acid
• InChIKey: HZTPKMIMXLTOSK-UHFFFAOYSA-N
• INCHI: 1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
• Isomeric SMILES: CCCCC(C(=O)O)Br
• WGK Germany: 3
• Molecular Weight: 195.06
• Reaxy-Rn: 1721762
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1721762&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Halogenated fatty acids Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Halogenated fatty acid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl bromide - Alkyl halide - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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: Soluble in Ether,Alcohol
• Sensitivity: Air sensitive
• Refractive Index: 136-138°C
• Flash Point(°F): 230 °F
• Flash Point(°C): >110°C
• Boil Point(°C): 136-138°C
• Melt Point(°C): 3-5℃
• Molecular Weight: 195.050 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 193.994 Da
• Monoisotopic Mass: 193.994 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 93.100
• 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