Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:57 UTC |
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Update date | 2019-11-26 03:05:58 UTC |
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Primary ID | FDB012012 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Diethyl succinate |
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Description | Diethyl succinate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Diethyl succinate. |
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CAS Number | 123-25-1 |
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Structure | |
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Synonyms | Synonym | Source |
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Diethyl succinic acid | Generator | Butanedioic acid, diethyl ester | HMDB | Diethyl butanedioate | HMDB | Diethyl butanoate | HMDB | Diethyl ester OF butanedioic acid | HMDB | Ethyl succinate | HMDB | Succinic acid, diethyl ester | HMDB | 1,4-Diethyl butanedioic acid | Generator | Diethyl succinate | MeSH | Diethyl ester of butanedioic acid | biospider | Succinate diethyl ester | Generator |
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Predicted Properties | |
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Chemical Formula | C8H14O4 |
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IUPAC name | 1,4-diethyl butanedioate |
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InChI Identifier | InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 |
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InChI Key | DKMROQRQHGEIOW-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)CCC(=O)OCC |
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Average Molecular Weight | 174.1944 |
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Monoisotopic Molecular Weight | 174.089208936 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 55.16%; H 8.10%; O 36.74% | DFC |
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Melting Point | Mp -21° | DFC |
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Boiling Point | Bp15 105° | DFC |
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Experimental Water Solubility | 19.1 mg/mL at 25 oC | EPA |
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Experimental logP | 1.20 | CATZ,P & FRIEND,D (1989) |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d204 1.04 | DFC |
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Refractive Index | n20D 1.4201 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Diethyl succinate, non-derivatized, GC-MS Spectrum | splash10-004i-6900000000-91b4bd8842569eab361f | Spectrum | GC-MS | Diethyl succinate, non-derivatized, GC-MS Spectrum | splash10-0fb9-6900000000-7c630102d002ffd92fa9 | Spectrum | GC-MS | Diethyl succinate, non-derivatized, GC-MS Spectrum | splash10-0ufr-5900000000-447fd91aad895684276e | Spectrum | GC-MS | Diethyl succinate, non-derivatized, GC-MS Spectrum | splash10-0fb9-6900000000-940ba7631d979c2aaa49 | Spectrum | GC-MS | Diethyl succinate, non-derivatized, GC-MS Spectrum | splash10-0ufr-3900000000-7f6aa2df583c7cd0c94b | Spectrum | GC-MS | Diethyl succinate, non-derivatized, GC-MS Spectrum | splash10-004i-6900000000-91b4bd8842569eab361f | Spectrum | GC-MS | Diethyl succinate, non-derivatized, GC-MS Spectrum | splash10-0fb9-6900000000-7c630102d002ffd92fa9 | Spectrum | GC-MS | Diethyl succinate, non-derivatized, GC-MS Spectrum | splash10-0ufr-5900000000-447fd91aad895684276e | Spectrum | GC-MS | Diethyl succinate, non-derivatized, GC-MS Spectrum | splash10-0fb9-6900000000-940ba7631d979c2aaa49 | Spectrum | GC-MS | Diethyl succinate, non-derivatized, GC-MS Spectrum | splash10-0ufr-3900000000-7f6aa2df583c7cd0c94b | Spectrum | Predicted GC-MS | Diethyl succinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fb9-9700000000-0513cf8f1fe77b0ed5af | Spectrum | Predicted GC-MS | Diethyl succinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9000000000-91c46e82328c3fe47ad9 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-98c4790a0a7938d84e5b | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-9100000000-64c2e21d9f9b1063a9a4 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-8900000000-666ceb07119104eed97a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-7900000000-cefa399217e8e3a20487 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-b1f0be6edc02308e2cf0 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1900000000-7c0b11b197a1f93dfa39 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004s-8900000000-83fc620612da3d1c067f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0571-9100000000-b25194b84647b74001b5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00fr-2900000000-30765b159461667846d4 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0092-8900000000-cfb7037b49667188b454 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9200000000-44495c741511a36e6b58 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fb9-3900000000-4b50fb0509e11b2802c9 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0umj-9700000000-75cd91ea8a37bec260cc | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fs-9100000000-57d3f3e93c4ab17eb6ff | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dr-6900000000-e4d16a891fbf23cbea67 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000l-9100000000-c390ad33e07af6ecd735 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-8dcd782d35b36f7a0d1a | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13865630 |
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ChEMBL ID | CHEMBL369243 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 31249 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33838 |
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CRC / DFC (Dictionary of Food Compounds) ID | CBG32-P:HCM70-N |
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EAFUS ID | 899 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 123-25-1 |
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GoodScent ID | rw1018871 |
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SuperScent ID | 31249 |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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wine |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| fruit |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| chocolate |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| musty |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| apple |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| apricot |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| cranberry |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| grape |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| peach |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| pear |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| mild |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cooked |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| ylang |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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