| Canonical Smiles | COC(=O)CC(C(=O)OC)O |
|---|---|
| IUPAC Name | dimethyl 2-hydroxybutanedioate |
| InChIKey | YSEKNCXYRGKTBJ-UHFFFAOYSA-N |
| INCHI | 1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3 |
| Isomeric SMILES | COC(=O)CC(C(=O)OC)O |
| Alternate CAS | 38115-87-6 |
| Molecular Weight | 162.14 |
| Reaxy-Rn | 1724362 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1724362&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta hydroxy acids and derivatives |
| Alternative Parents | Fatty acid methyl esters Dicarboxylic acids and derivatives Methyl esters Secondary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta-hydroxy acid - Fatty acid methyl ester - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Methyl ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 F2526300 | Certificate of Analysis | Dec 18, 2024 | D155619 |
| F2526301 | Certificate of Analysis | Dec 18, 2024 | D155619 |
| F2526321 | Certificate of Analysis | Dec 18, 2024 | D155619 |
| F2526322 | Certificate of Analysis | Dec 18, 2024 | D155619 |
| F2526323 | Certificate of Analysis | Dec 18, 2024 | D155619 |
| F2526333 | Certificate of Analysis | Dec 18, 2024 | D155619 |
| Refractive Index | 1.44 |
|---|---|
| Boil Point(°C) | 205°C(lit.) |
| Molecular Weight | 162.140 g/mol |
| XLogP3 | -0.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 162.053 Da |
| Monoisotopic Mass | 162.053 Da |
| Topological Polar Surface Area | 72.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 153.000 |
| 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 |
| 1. Yu Pei, Jiang Junxiang, Chen Can, Wang Zhong, Wang Da, Li Guangci, Li Xuebing. (2022) Ru/SiO2 Catalyst for Highly Selective Hydrogenation of Dimethyl Malate to 1,2,4-Butanetriol at Low Temperatures in Aqueous Solvent. CATALYSIS LETTERS, 152 (10): (3046-3057). [PMID:] [10.1007/s10562-021-03877-1] |
| 2. Pei Yu, Can Chen, Guangci Li, Zhong Wang, Xuebing Li. (2020) Active, Selective, and Recyclable Zr(SO4)2/SiO2 and Zr(SO4)2/Activated Carbon Solid Acid Catalysts for Esterification of Malic Acid to Dimethyl Malate. Catalysts, 10 (4): (384). [PMID:] [10.3390/catal10040384] |
