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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:57:08 UTC
Update Date2022-03-07 02:56:35 UTC
HMDB IDHMDB0040412
Secondary Accession Numbers
  • HMDB40412
Metabolite Identification
Common NameDL-Propylene glycol dibenzoate
DescriptionDL-Propylene glycol dibenzoate 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 algae, metallic, and salmon tasting compound. Based on a literature review very few articles have been published on DL-Propylene glycol dibenzoate.
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-3 °CNot Available
Boiling Point232.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility9.82 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.257 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+166.82531661259
DarkChem[M-H]-166.18531661259
DeepCCS[M+H]+173.27830932474
DeepCCS[M-H]-170.9230932474
DeepCCS[M-2H]-203.80630932474
DeepCCS[M+Na]+179.37230932474
AllCCS[M+H]+167.832859911
AllCCS[M+H-H2O]+164.232859911
AllCCS[M+NH4]+171.132859911
AllCCS[M+Na]+172.132859911
AllCCS[M-H]-170.032859911
AllCCS[M+Na-2H]-169.632859911
AllCCS[M+HCOO]-169.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DL-Propylene glycol dibenzoateCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C13285.5Standard polar33892256
DL-Propylene glycol dibenzoateCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C12237.2Standard non polar33892256
DL-Propylene glycol dibenzoateCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C12163.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - DL-Propylene glycol dibenzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1900000000-703cccff8459828b6b122017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Propylene glycol dibenzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 10V, Positive-QTOFsplash10-08g0-0940000000-4250e268038a8f1e02912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 20V, Positive-QTOFsplash10-08fr-1900000000-51e43a658c29376b141b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 40V, Positive-QTOFsplash10-0a4i-4900000000-a8e9f4c0e3b0d498890a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 10V, Negative-QTOFsplash10-0089-1950000000-a608fbe9e8c1238621c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 20V, Negative-QTOFsplash10-00di-2900000000-f08bc4893075eb2285532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 40V, Negative-QTOFsplash10-00b9-7900000000-5c2c7966a8027ca1fed92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 10V, Negative-QTOFsplash10-03di-1900000000-1ca30623d80ee621ad6b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 20V, Negative-QTOFsplash10-00fr-7900000000-ce4051ef9e46b0bebed72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 40V, Negative-QTOFsplash10-004i-9100000000-8ef19dd9df86fd4c157d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 10V, Positive-QTOFsplash10-0c09-0920000000-2a0aceaa8fa8a6a3c9442021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 20V, Positive-QTOFsplash10-0a4i-2900000000-726fd2957c53f2881f8a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 40V, Positive-QTOFsplash10-0a6r-5900000000-138b14085fa17a57413a2021-09-24Wishart LabView Spectrum
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
MarkerDB IDNot Available
Good Scents IDrw1036131
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.. .