Ethyl 12-bromododecanoate - ≥95% , CAS No.72338-48-8

CAS: 72338-48-8 Cat. No.: E766838 Formula: C₁₄H₂₇BrO₂ Molecular Weight: 307.27 PubChem CID: 19002561

GRADE & PURITY ≥95%

Synonyms

ethyl 12-bromododecanoate | Dodecanoic acid, 12-bromo-, ethyl ester | ethyl12-bromododecanoate

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

ethyl 12-bromododecanoate | Dodecanoic acid, 12-bromo-, ethyl ester | ethyl12-bromododecanoate

Specifications & Purity

≥95%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCCCCCCCCCCBr
• IUPAC Name: ethyl 12-bromododecanoate
• InChIKey: DYFVMVODIGRODW-UHFFFAOYSA-N
• INCHI: 1S/C14H27BrO2/c1-2-17-14(16)12-10-8-6-4-3-5-7-9-11-13-15/h2-13H2,1H3
• Isomeric SMILES: CCOC(=O)CCCCCCCCCCCBr
• PubChem CID: 19002561
• Molecular Weight: 307.27

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: Moisture sensitive
• Molecular Weight: 307.270 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 306.119 Da
• Monoisotopic Mass: 306.119 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 172.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 72338-48-8, the molecular formula is C14H27BrO2, and the molecular weight is 307.27 g/mol. InChIKey DYFVMVODIGRODW-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.