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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:57:08 UTC
Update Date2019-07-23 06:32:27 UTC
HMDB IDHMDB0040412
Secondary Accession Numbers
  • HMDB40412
Metabolite Identification
Common NameDL-Propylene glycol dibenzoate
DescriptionDL-Propylene glycol dibenzoate, also known as 1,2-propanediol dibenzoate or fema 3419, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. DL-Propylene glycol dibenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). DL-Propylene glycol dibenzoate is an algae, metallic, and salmon tasting compound. Outside of the human body,.
Structure
Data?1563863547
Synonyms
ValueSource
DL-Propylene glycol dibenzoic acidGenerator
1,2-Propanediol dibenzoateHMDB
1,2-Propanediol, 1,2-dibenzoateHMDB
1,2-Propanediol, dibenzoateHMDB
FEMA 3419HMDB
Propane-1,2-diyl dibenzoateHMDB
Propylene glycol dibenzoateHMDB
Propyleneglycol dibenzoateHMDB
1-(Benzoyloxy)propan-2-yl benzoic acidGenerator
Chemical FormulaC17H16O4
Average Molecular Weight284.3065
Monoisotopic Molecular Weight284.104859
IUPAC Name2-(benzoyloxy)propyl benzoate
Traditional Name2-(benzoyloxy)propyl benzoate
CAS Registry Number19224-26-1
SMILES
CC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H16O4/c1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChI KeyUMVMVEZHMZTUHD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-3 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0086 g/LALOGPS
logP3.56ALOGPS
logP4.2ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity78.62 m³·mol⁻¹ChemAxon
Polarizability29.8 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1900000000-703cccff8459828b6b12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08g0-0940000000-4250e268038a8f1e0291Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-1900000000-51e43a658c29376b141bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4900000000-a8e9f4c0e3b0d498890aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-1950000000-a608fbe9e8c1238621c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-f08bc4893075eb228553Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-7900000000-5c2c7966a8027ca1fed9Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB020144
KNApSAcK IDNot Available
Chemspider ID451633
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound517637
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .