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ETHYL 2-BROMOMYRISTATE , CAS No.14980-92-8
Basic Description
Synonyms
EINECS 239-059-4 | ethyl -2-bromomyristate | Ethyl 2-bromomyristate | NSC 74506 | Alphabromo-myristic acid ethyl ester | Ethyl 2-bromotetradecanoate | AKOS015889164 | ETHYL-2-BROMOMYRISTATE | FT-0625941 | Ethyl alpha-bromomyristate | Tetradecanoic acid, 2
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
ethyl 2-bromotetradecanoate
INCHI
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
InChIKey
JQQZIRFEGUUJBP-UHFFFAOYSA-N
Smiles
CCCCCCCCCCCCC(C(=O)OCC)Br
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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