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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:04:02 UTC
Update Date2022-03-07 02:54:02 UTC
HMDB IDHMDB0034263
Secondary Accession Numbers
  • HMDB34263
Metabolite Identification
Common NameTriethyl citrate
DescriptionTriethyl citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Triethyl citrate is a mild, fruity, and odorless tasting compound. Based on a literature review a significant number of articles have been published on Triethyl citrate.
Structure
Data?1563862536
Synonyms
Chemical FormulaC12H20O7
Average Molecular Weight276.283
Monoisotopic Molecular Weight276.120902994
IUPAC Name1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate
Traditional Nametriethyl citrate
CAS Registry Number77-93-0
SMILES
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChI Identifier
InChI=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
Chemical Taxonomy
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
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point127.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility65 mg/mLNot Available
LogP1.267 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB012587
KNApSAcK IDNot Available
Chemspider ID13850879
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTriethyl citrate
METLIN IDNot Available
PubChem Compound6506
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012772
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .