Showing Compound DL-Propylene glycol dibenzoate (FDB020144)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:49 UTC

Update date

2015-07-21 06:42:50 UTC

Primary ID

FDB020144

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

DL-Propylene glycol dibenzoate

Description

DL-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.

CAS Number

19224-26-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(±)-1,2-Propanediol dibenzoate	manual
1,2-Propanediol dibenzoate	HMDB
1,2-Propanediol, 1,2-dibenzoate	HMDB
1,2-Propanediol, dibenzoate	HMDB
1-(Benzoyloxy)propan-2-yl benzoic acid	Generator
DL-Propylene glycol dibenzoate	manual
DL-Propylene glycol dibenzoic acid	Generator
FEMA 3419	HMDB
Propane-1,2-diyl dibenzoate	HMDB
Propylene glycol dibenzoate	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0086 g/L	ALOGPS
logP	3.56	ALOGPS
logP	4.2	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.62 m³·mol⁻¹	ChemAxon
Polarizability	29.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C17H16O4

IUPAC name

2-(benzoyloxy)propyl benzoate

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 Key

UMVMVEZHMZTUHD-UHFFFAOYSA-N

Isomeric SMILES

CC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1

Average Molecular Weight

284.3065

Monoisotopic Molecular Weight

284.104859

Classification

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp12 232°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 71.82%; H 5.67%; O 22.51%	DFC
Melting Point	Mp -3°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	DL-Propylene glycol dibenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-1900000000-703cccff8459828b6b12	Spectrum
Predicted GC-MS	DL-Propylene glycol dibenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08g0-0940000000-4250e268038a8f1e0291	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-1900000000-51e43a658c29376b141b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4900000000-a8e9f4c0e3b0d498890a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0089-1950000000-a608fbe9e8c1238621c5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2900000000-f08bc4893075eb228553	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-7900000000-5c2c7966a8027ca1fed9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-1ca30623d80ee621ad6b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-7900000000-ce4051ef9e46b0bebed7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-8ef19dd9df86fd4c157d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0c09-0920000000-2a0aceaa8fa8a6a3c944	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-726fd2957c53f2881f8a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-5900000000-138b14085fa17a57413a	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

451633

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

517637

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40412

CRC / DFC (Dictionary of Food Compounds) ID

DFN63-V:MKW00-X

EAFUS ID

3204

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1036131

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
algae	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
salmon	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
shellfish	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.