Record Information
Version1.0
Creation date2010-04-08 22:14:49 UTC
Update date2015-07-21 06:42:50 UTC
Primary IDFDB020144
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDL-Propylene glycol dibenzoate
Description1-(Benzoyloxy)propan-2-yl benzoate, also known as 1-(benzoyloxy)propan-2-yl benzoate or 1-(benzoyloxy)propan-2-yl benzoate, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 1-(Benzoyloxy)propan-2-yl benzoate exists as a liquid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. 1-(Benzoyloxy)propan-2-yl benzoate is an algae, metallic, and salmon.
CAS Number19224-26-1
Structure
Thumb
Synonyms
SynonymSource
1-(Benzoyloxy)propan-2-yl benzoic 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
(±)-1,2-Propanediol dibenzoatemanual
DL-Propylene glycol dibenzoatemanual
RS-1,2-Propanediol dibenzoatemanual
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H16O4
IUPAC name2-(benzoyloxy)propyl benzoate
InChI IdentifierInChI=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
Isomeric SMILESCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1
Average Molecular Weight284.3065
Monoisotopic Molecular Weight284.104859
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 71.82%; H 5.67%; O 22.51%DFC
Melting PointMp -3°DFC
Boiling PointBp12 232°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5450DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1900000000-703cccff8459828b6b12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08g0-0940000000-4250e268038a8f1e0291View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-1900000000-51e43a658c29376b141bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4900000000-a8e9f4c0e3b0d498890aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-1950000000-a608fbe9e8c1238621c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-f08bc4893075eb228553View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-7900000000-5c2c7966a8027ca1fed9View in MoNA
ChemSpider ID451633
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID517637
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40412
CRC / DFC (Dictionary of Food Compounds) IDDFN63-V:MKW00-X
EAFUS ID3204
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036131
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
salmon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
algae
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
shellfish
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference