| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-10-09 22:29:59 UTC |
|---|
| Update date | 2017-01-19 02:36:20 UTC |
|---|
| FoodComEx ID | PC000332 |
|---|
| FoodDB Record | FDB022124 |
|---|
| Chemical Information |
|---|
| Name | Monoethyl malonic acid |
|---|
| Description | Monoethyl malonic acid is an organic acid identified in the urine in a healthy pediatric population. (PMID 14708889) [HMDB] |
|---|
| CAS Number | 1071-46-1 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| (Ethoxycarbonyl)acetate | hmdb | | (Ethoxycarbonyl)acetic acid | hmdb | | 3-Ethoxy-3-oxopropanoate | hmdb | | 3-Ethoxy-3-oxopropanoic acid | hmdb | | Ethyl hydrogen malonate | hmdb | | Malonic acid ethyl ester | hmdb | | Malonic acid monoethyl ester | hmdb | | Monoethyl hydrogen malonate | hmdb | | Monoethyl malonate | hmdb |
|
|---|
| Chemical Formula | C5H8O4 |
|---|
| IUPAC name | 3-ethoxy-3-oxopropanoic acid |
|---|
| InChI Identifier | InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) |
|---|
| InChI Key | HGINADPHJQTSKN-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CCOC(=O)CC(O)=O |
|---|
| Average Molecular Weight | 132.1146 |
|---|
| Monoisotopic Molecular Weight | 132.042258744 |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Dicarboxylic acids and derivatives |
|---|
| Direct Parent | Dicarboxylic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - 1,3-dicarbonyl compound
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Property | Value | Reference |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
|
| Foods of Origin |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Production Data |
|---|
| Production Method | commercial |
|---|
| Production Method Reference | Not Available |
|---|
| Production Method Reference File | Not Available |
|---|
| Quantity Available | Production upon request, up to 1 g |
|---|
| Delivery Time | Not Available |
|---|
| Storage Form | solid |
|---|
| Storage Conditions | -80°C |
|---|
| Stability | Not Available |
|---|
| Purity | Not Available |
|---|
| Spectra |
|---|
| Spectral Data Upon Request | Not Available |
|---|
| Provider Information |
|---|
|
| Commercial Vendors |
|---|
| AKSci | M413 |
|---|
| Toronto Research Chemicals | E918830 |
|---|
