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Showing NP-Card for Triethyl citrate (NP0000038)

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Record Information
Version1.0
Created at2012-09-11 19:04:02 UTC
Updated at2024-06-29 00:04:38 UTC
NP-MRD IDNP0000038
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriethyl citrate
DescriptionTriethyl citrate 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
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0000038 (Triethyl citrate)

Not Available

3D MOL for NP0000038 (Triethyl citrate)

Not Available

3D SDF for NP0000038 (Triethyl citrate)

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3D-SDF for NP0000038 (Triethyl citrate)

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PDB for NP0000038 (Triethyl citrate)

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3D PDB for NP0000038 (Triethyl citrate)

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SMILES for NP0000038 (Triethyl citrate)

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INCHI for NP0000038 (Triethyl citrate)

Not Available
View in JSmol
Synonyms
ValueSource
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
Chemical FormulaC12H20O7
Average Mass276.2830 Da
Monoisotopic Mass276.12090 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number77-93-0
SMILESNot Available
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
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-27View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-27View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-27View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-27View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-27View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600, CD3OD, simulated)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-27View Spectrum
Species
Species of OriginNot Available
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
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility65 mg/mLNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
HMDB IDHMDB0034263
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
Good Scents IDNot Available
References
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .