Record Information
Version1.0
Creation date2010-04-08 22:09:57 UTC
Update date2015-07-20 22:45:58 UTC
Primary IDFDB012012
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiethyl succinate
DescriptionDiethyl succinate, also known as diethyl butanedioate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Diethyl succinate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number123-25-1
Structure
Thumb
Synonyms
SynonymSource
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
Diethyl ester of butanedioic acidbiospider
Succinate diethyl esterGenerator
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H14O4
IUPAC name1,4-diethyl butanedioate
InChI IdentifierInChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
InChI KeyDKMROQRQHGEIOW-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CCC(=O)OCC
Average Molecular Weight174.1944
Monoisotopic Molecular Weight174.089208936
Classification
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 55.16%; H 8.10%; O 36.74%DFC
Melting PointMp -21°DFC
Boiling PointBp15 105°DFC
Experimental Water Solubility19.1 mg/mL at 25 oCEPA
Experimental logP1.20CATZ,P & FRIEND,D (1989)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.04DFC
Refractive Indexn20D 1.4201DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-6900000000-91b4bd8842569eab361fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fb9-6900000000-7c630102d002ffd92fa9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-5900000000-447fd91aad895684276eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fb9-6900000000-940ba7631d979c2aaa49View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-3900000000-7f6aa2df583c7cd0c94bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-6900000000-91b4bd8842569eab361fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fb9-6900000000-7c630102d002ffd92fa9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-5900000000-447fd91aad895684276eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fb9-6900000000-940ba7631d979c2aaa49View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-3900000000-7f6aa2df583c7cd0c94bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-9700000000-0513cf8f1fe77b0ed5afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-7c0b11b197a1f93dfa39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004s-8900000000-83fc620612da3d1c067fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0571-9100000000-b25194b84647b74001b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-2900000000-30765b159461667846d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0092-8900000000-cfb7037b49667188b454View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-44495c741511a36e6b58View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13865630
ChEMBL IDCHEMBL369243
KEGG Compound IDNot Available
Pubchem Compound ID31249
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33838
CRC / DFC (Dictionary of Food Compounds) IDCBG32-P:HCM70-N
EAFUS ID899
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID123-25-1
GoodScent IDrw1018871
SuperScent ID31249
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
wine
  1. 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
  1. 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
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
musty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
apple
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apricot
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
cranberry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
grape
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
peach
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pear
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cooked
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ylang
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference