ETHYL 2-BROMOMYRISTATE , CAS No.14980-92-8

CAS: 14980-92-8 Cat. No.: E167426 Formula: C₁₆H₃₁BrO₂ Molecular Weight: 335.328 EC Number: 239-059-4

Synonyms

ethyl -2-bromomyristate|Ethyl 2-bromomyristate|Alphabromo-myristic acid ethyl ester|Ethyl 2-bromotetradecanoate|ETHYL-2-BROMOMYRISTATE|Ethyl alpha-bromomyristate|Tetradecanoic acid, 2-bromo-, ethyl ester|Ethyl .alpha.-bromomyristate|ethyl alpha-bromotetradecanoate|Ethyl2-bromotetradecanoate|ethyl-alpha-bromo-tetradecanoate|Ethyl-2-bromo-tetradecanoic acid|2-bromotetradecanoic acid ethyl ester

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl -2-bromomyristate | Ethyl 2-bromomyristate | Alphabromo-myristic acid ethyl ester | Ethyl 2-bromotetradecanoate | ETHYL-2-BROMOMYRISTATE | Ethyl alpha-bromomyristate | Tetradecanoic acid, 2-bromo-, ethyl ester | Ethyl .alpha.-bromomyristate | ethyl alpha-bromotetradecanoate | Ethyl2-bromotetradecanoate | ethyl-alpha-bromo-tetradecan Show more

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

CCCCCCCCCCCCC(C(=O)OCC)Br

IUPAC Name

ethyl 2-bromotetradecanoate

InChIKey

JQQZIRFEGUUJBP-UHFFFAOYSA-N

INCHI

1S/C16H31BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19-4-2/h15H,3-14H2,1-2H3

Isomeric SMILES

CCCCCCCCCCCCC(C(=O)OCC)Br

Molecular Weight

335.328

Reaxy-Rn

1785156

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1785156&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: Alpha-halocarboxylic acid derivatives 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 - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl bromide - Alkyl halide - Hydrocarbon derivative - Organic oxide - 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

• Molecular Weight: 335.320 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 14
• Exact Mass: 334.151 Da
• Monoisotopic Mass: 334.151 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 207.000
• 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