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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:36:43 UTC
Update Date2022-03-07 02:53:52 UTC
HMDB IDHMDB0033838
Secondary Accession Numbers
  • HMDB33838
Metabolite Identification
Common NameDiethyl succinate
DescriptionDiethyl 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.
Structure
Data?1563862468
Synonyms
ValueSource
Diethyl succinic acidGenerator
Butanedioic acid, diethyl esterHMDB
Diethyl butanedioateHMDB
Diethyl butanoateHMDB
Diethyl ester OF butanedioic acidHMDB
Ethyl succinateHMDB
Succinic acid, diethyl esterHMDB
1,4-Diethyl butanedioic acidGenerator
Diethyl succinateMeSH
Chemical FormulaC8H14O4
Average Molecular Weight174.1944
Monoisotopic Molecular Weight174.089208936
IUPAC Name1,4-diethyl butanedioate
Traditional Namediethyl succinate
CAS Registry Number123-25-1
SMILES
CCOC(=O)CCC(=O)OCC
InChI Identifier
InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
InChI KeyDKMROQRQHGEIOW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
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
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-21 °CNot Available
Boiling Point217.00 to 218.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility19.1 mg/mL at 25 °CNot Available
LogP1.20Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility16.7 g/LALOGPS
logP1.25ALOGPS
logP0.61ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity42.57 m³·mol⁻¹ChemAxon
Polarizability18.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.75331661259
DarkChem[M-H]-136.75331661259
DeepCCS[M+H]+135.96730932474
DeepCCS[M-H]-133.47330932474
DeepCCS[M-2H]-169.87130932474
DeepCCS[M+Na]+144.9830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diethyl succinateCCOC(=O)CCC(=O)OCC1849.4Standard polar33892256
Diethyl succinateCCOC(=O)CCC(=O)OCC1092.0Standard non polar33892256
Diethyl succinateCCOC(=O)CCC(=O)OCC1209.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Diethyl succinate EI-B (Non-derivatized)splash10-004i-6900000000-91b4bd8842569eab361f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl succinate EI-B (Non-derivatized)splash10-0fb9-6900000000-7c630102d002ffd92fa92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl succinate EI-B (Non-derivatized)splash10-0ufr-5900000000-447fd91aad895684276e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl succinate EI-B (Non-derivatized)splash10-0fb9-6900000000-940ba7631d979c2aaa492017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl succinate EI-B (Non-derivatized)splash10-0ufr-3900000000-7f6aa2df583c7cd0c94b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl succinate EI-B (Non-derivatized)splash10-004i-6900000000-91b4bd8842569eab361f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl succinate EI-B (Non-derivatized)splash10-0fb9-6900000000-7c630102d002ffd92fa92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl succinate EI-B (Non-derivatized)splash10-0ufr-5900000000-447fd91aad895684276e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl succinate EI-B (Non-derivatized)splash10-0fb9-6900000000-940ba7631d979c2aaa492018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl succinate EI-B (Non-derivatized)splash10-0ufr-3900000000-7f6aa2df583c7cd0c94b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl succinate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-9700000000-0513cf8f1fe77b0ed5af2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl succinate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethyl succinate 40V, Positive-QTOFsplash10-0ab9-9000000000-91c46e82328c3fe47ad92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethyl succinate 10V, Positive-QTOFsplash10-0udi-0900000000-98c4790a0a7938d84e5b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethyl succinate 40V, Positive-QTOFsplash10-05fr-9100000000-64c2e21d9f9b1063a9a42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethyl succinate 20V, Positive-QTOFsplash10-0uk9-8900000000-666ceb07119104eed97a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethyl succinate 20V, Positive-QTOFsplash10-0uk9-7900000000-cefa399217e8e3a204872021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethyl succinate 10V, Positive-QTOFsplash10-0udi-0900000000-b1f0be6edc02308e2cf02021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 10V, Positive-QTOFsplash10-004i-1900000000-7c0b11b197a1f93dfa392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 20V, Positive-QTOFsplash10-004s-8900000000-83fc620612da3d1c067f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 40V, Positive-QTOFsplash10-0571-9100000000-b25194b84647b74001b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 10V, Negative-QTOFsplash10-00fr-2900000000-30765b159461667846d42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 20V, Negative-QTOFsplash10-0092-8900000000-cfb7037b49667188b4542016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 40V, Negative-QTOFsplash10-0002-9200000000-44495c741511a36e6b582016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 10V, Positive-QTOFsplash10-0fb9-3900000000-4b50fb0509e11b2802c92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 20V, Positive-QTOFsplash10-0umj-9700000000-75cd91ea8a37bec260cc2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 40V, Positive-QTOFsplash10-05fs-9100000000-57d3f3e93c4ab17eb6ff2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 10V, Negative-QTOFsplash10-00dr-6900000000-e4d16a891fbf23cbea672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 20V, Negative-QTOFsplash10-000l-9100000000-c390ad33e07af6ecd7352021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl succinate 40V, Negative-QTOFsplash10-0a4i-9100000000-8dcd782d35b36f7a0d1a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012012
KNApSAcK IDC00050494
Chemspider ID13865630
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethyl succinate
METLIN IDNot Available
PubChem Compound31249
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018871
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.