Record Information
Version1.0
Creation date2010-04-08 22:13:00 UTC
Update date2018-05-28 19:00:06 UTC
Primary IDFDB017295
Secondary Accession Numbers
  • FDB009909
Chemical Information
FooDB Name1-Isopropyl citrate
Description1-Isopropyl citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on 1-Isopropyl citrate.
CAS Number1321-57-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility117 g/LALOGPS
logP-0.74ALOGPS
logP-0.4ChemAxon
logS-0.3ALOGPS
pKa (Strongest Acidic)3.42ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.56 m³·mol⁻¹ChemAxon
Polarizability21.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14O7
IUPAC name2-hydroxy-2-[2-oxo-2-(propan-2-yloxy)ethyl]butanedioic acid
InChI IdentifierInChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)
InChI KeySKHXHUZZFVMERR-UHFFFAOYSA-N
Isomeric SMILESCC(C)OC(=O)CC(O)(CC(O)=O)C(O)=O
Average Molecular Weight234.2033
Monoisotopic Molecular Weight234.073952802
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
  • Hydroxy acid
  • Alpha-hydroxy acid
  • Tertiary alcohol
  • Carboxylic acid ester
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMonoisopropyl citrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000x-9810000000-21a1668c63a4b43af56eSpectrum
Predicted GC-MSMonoisopropyl citrate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01yd-7009100000-1f1110e5bb984ef34ad3Spectrum
Predicted GC-MSMonoisopropyl citrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00nr-1920000000-776ef66b4d8a1cef691b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6900000000-1173b5a5fd96784b72292016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9500000000-6987de6b39f3608b64122016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-3910000000-187c0ae6868d3b9abc112016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-8900000000-4044fbfc29970b0317d92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-adf4a51426f404f5835e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fri-1690000000-ee4a1ef0a0376e1d00d22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nmu-9200000000-37676688ca5dbc3202632021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fdbb3194906843c532922021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05di-0910000000-2cde4509d25790d811682021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-cccda1f8a89208b2cb9e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9000000000-eded397f024631ca64b92021-09-24View Spectrum
NMRNot Available
ChemSpider ID7991831
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9816081
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32438
CRC / DFC (Dictionary of Food Compounds) IDHJD14-D:KWZ25-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
Showing 0 to 0 of 0 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference