Record Information
Version1.0
Creation date2010-04-08 22:10:15 UTC
Update date2018-05-28 23:38:00 UTC
Primary IDFDB012587
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTriethyl citrate
DescriptionIt is used in foods as a flavouring agent, solvent and surface-active agent Triethyl citrate is an ester of citric acid. It is a colorless, odorless liquid used as a food additive (E number E1505) to stabilize foams, especially as whipping aid for egg white. In pharmaceutical coatings and plastics.
CAS Number77-93-0
Structure
Thumb
Synonyms
SynonymSource
Triethyl citric acidGenerator
e1505HMDB
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl esterHMDB
2-Hydroxy-1,2,3-propanetricarboxylic acid, triethyl esterHMDB
Citric acid, triethyl esterHMDB
Citroflex 2HMDB
Crodamol TCHMDB
Ethyl citrateHMDB
Ethyl citrate, citric acid triethyl esterHMDB
EudraflexHMDB
FEMA 3083HMDB
Hydagen c.a.tHMDB
Hydragen catHMDB
TECHMDB
TriaethylcitratHMDB
Triethyl 2-hydroxy-1,2,3-propanetricarboxylateHMDB
Triethyl citrate (NF)HMDB
Triethylester kyseliny citronoveHMDB
Uniflex tecHMDB
Uniplex 80HMDB
E1505db_source
Triethyl citratedb_source
Predicted Properties
PropertyValueSource
Water Solubility10.7 g/LALOGPS
logP1.17ALOGPS
logP0.19ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.82ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity64.18 m³·mol⁻¹ChemAxon
Polarizability27.83 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H20O7
IUPAC name1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate
InChI IdentifierInChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
InChI KeyDOOTYTYQINUNNV-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
Average Molecular Weight276.283
Monoisotopic Molecular Weight276.120902994
Classification
Description belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Tertiary alcohol
  • Carboxylic acid ester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 52.17%; H 7.30%; O 40.54%DFC
Melting Point< 25 oC
Boiling PointBp1 127°DFC
Experimental Water Solubility65 mg/mLHAWLEY'S COND. CHEM. DICT. (1993)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd25 1.14DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1920000000-f7c884b67f54e12797d9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-0910000000-9ead4713599bcc551b12View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-0190000000-7b8558c43641df82df60View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1920000000-f7c884b67f54e12797d9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-0910000000-9ead4713599bcc551b12View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-0190000000-7b8558c43641df82df60View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufr-5890000000-e53cab1b65097a22eedfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-004i-5092000000-6e3fc95af9f04950f62fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-05o9-0900000000-abe5dcdf0bae8dc9ed54View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-03dr-1900000000-9aa32164a05037b21622View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0zfr-0790000000-eaf06e927ea1ee1440b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0zfr-0890000000-babd242488f267e29817View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-0900000000-550d7ef825027f130a1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-0790000000-8052cd9aa829d3b3770aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9610000000-9ac2305d61fe7cc529e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-069a-3910000000-5dd15a26bff8e43df3efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-1960000000-62c3e6b4cc939bf1a284View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002u-6950000000-29afe05fe47ce4f75024View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-8910000000-6dde72620e6bfe59a9e2View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a6r-7910000000-e1114c0c65a16dd49eebView in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13850879
ChEMBL IDCHEMBL464988
KEGG Compound IDNot Available
Pubchem Compound ID6506
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34263
CRC / DFC (Dictionary of Food Compounds) IDHJD14-D:HJD17-G
EAFUS ID3732
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012771
SuperScent IDNot Available
Wikipedia IDTriethyl_citrate
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
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference