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Basic Description
| Synonyms | AKOS000280745 | Dimethyl 2,2'-dibromoadipate | AS-18580 | SCHEMBL1415237 | Amgard TOF | HVICCJCVLLCDFQ-UHFFFAOYSA-N | DTXSID30968220 | dimethyl 2,5-dibromo hexanedioate | 4-02-00-00849 (Beilstein Handbook Reference) | Dimethyl-2,5-Dibromoadipate | Dimethy |
|---|---|
| Storage Temp | Room temperature |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
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Class
Fatty Acyls
- Subclass Fatty acid esters
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Class
Fatty Acyls
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Superclass
Lipids and lipid-like molecules
| 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 | Dicarboxylic acids and derivatives Methyl esters Alpha-halocarboxylic acid derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl bromide - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - 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 |
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Names and Identifiers
| IUPAC Name | dimethyl 2,5-dibromohexanedioate |
|---|---|
| INCHI | InChI=1S/C8H12Br2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3 |
| InChIKey | HVICCJCVLLCDFQ-UHFFFAOYSA-N |
| Smiles | COC(=O)C(CCC(C(=O)OC)Br)Br |
| Isomeric SMILES | COC(=O)C(CCC(C(=O)OC)Br)Br |
| Molecular Weight | 332 |
| Reaxy-Rn | 1727129 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1727129&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Melt Point(°C) | 74-76° C |
|---|---|
| Molecular Weight | 331.990 g/mol |
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 331.908 Da |
| Monoisotopic Mass | 329.91 Da |
| Topological Polar Surface Area | 52.600 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 186.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
Reviews
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