Ethyl 7-Bromoheptanoate - ≥97% , CAS No.29823-18-5

CAS: 29823-18-5 Cat. No.: E133361 Molecular Weight: 237.14 Beilstein Registry Number: 2(4)968 EC Number: 249-883-6

GRADE & PURITY ≥97%

Synonyms

SY009331 | EC 249-883-6 | F11933 | C72867 | B1880 | Ethyl 7-bromoheptanoate, 97% | M5QR4GAP1S | STR06903 | OOBFNDGMAGSNKA-UHFFFAOYSA-N | SCHEMBL318062 | BCP15664 | ETHYL-7-BROMOHEPTANOATE | OOBFNDGMAGSNKA-UHFFFAOYSA- | AC 0010 | Heptanoic acid, 7-bromo-,

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

Ethyl 7-bromoheptanoate is a bromoester. It is used as an alkylating agent for organic compounds.It participates in the synthesis of ω-chain shortened prostaglandins.
Ethyl 7-bromoheptanoate may be used in the following studies:As a starting material in the synthesis of benzyl 7-iodoheptanoate.As one of the reactant in the synthesis of diethyl 7,7′-(2,5-diiodo-1,4-phenylene)bis(oxy)diheptanoate.As one of the reagent in the synthesis of CarnDOD-7C, a carnitine-derived nitrone.As an alkylating agent in the alkylation of ethyl 3-oxoglutarate to form 2-(6-ethoxycarbonylhexyl)-3-oxoglutarate.Synthesis of 1-substituted cyclopentadiene by alkylating lithium cyclopentadienide.

Specifications

Synonyms

SY009331 | EC 249-883-6 | F11933 | C72867 | B1880 | Ethyl 7-bromoheptanoate, 97% | M5QR4GAP1S | STR06903 | OOBFNDGMAGSNKA-UHFFFAOYSA-N | SCHEMBL318062 | BCP15664 | ETHYL-7-BROMOHEPTANOATE | OOBFNDGMAGSNKA-UHFFFAOYSA- | AC 0010 | Heptanoic acid, 7-bromo-,

Specifications & Purity

≥97%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756872
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756872
• Canonical Smiles: CCOC(=O)CCCCCCBr
• IUPAC Name: ethyl 7-bromoheptanoate
• InChIKey: OOBFNDGMAGSNKA-UHFFFAOYSA-N
• INCHI: 1S/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3
• Isomeric SMILES: CCOC(=O)CCCCCCBr
• WGK Germany: 3
• Molecular Weight: 237.14
• Beilstein: 2(4)968
• Reaxy-Rn: 1760290
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1760290&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

• Sensitivity: light & air sensitive
• Refractive Index: 1.46
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 145 °C/22 mmHg
• Melt Point(°C): 29 °C
• Molecular Weight: 237.130 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 236.041 Da
• Monoisotopic Mass: 236.041 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 115.000
• 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