Showing Compound Propyl benzoate (FDB008434)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:05 UTC

Update date

2019-11-26 03:02:37 UTC

Primary ID

FDB008434

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Propyl benzoate

Description

Propyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Propyl benzoate is a balsam and nutty tasting compound. Propyl benzoate has been detected, but not quantified in, cloves (Syzygium aromaticum) and milk and milk products. This could make propyl benzoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Propyl benzoate.

CAS Number

2315-68-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Benzoic acid N-propyl ester	ChEBI
Benzoic acid propyl ester	ChEBI
Benzoic acid, propyl ester	ChEBI
N-Propyl benzenecarboxylate	ChEBI
N-Propyl benzoate	ChEBI
Propyl benzenecarboxylate	ChEBI
Benzoate N-propyl ester	Generator
Benzoate propyl ester	Generator
Benzoate, propyl ester	Generator
N-Propyl benzenecarboxylic acid	Generator
N-Propyl benzoic acid	Generator
Propyl benzenecarboxylic acid	Generator
Propyl benzoic acid	Generator
Benzoate de propyle	HMDB
FEMA 2931	HMDB
Benzoic acid n-propyl ester	biospider
N-propyl benzoate	biospider
Propyl benzoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.86	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	47.36 m³·mol⁻¹	ChemAxon
Polarizability	18.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H12O2

IUPAC name

propyl benzoate

InChI Identifier

InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

UDEWPOVQBGFNGE-UHFFFAOYSA-N

Isomeric SMILES

CCCOC(=O)C1=CC=CC=C1

Average Molecular Weight

164.2011

Monoisotopic Molecular Weight

164.083729628

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
Carboxylic acid ester
Monocarboxylic acid or derivatives
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

Disposition

Route of exposure:

Enteral:

Ingestion

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 73.15%; H 7.37%; O 19.49%	DFC
Melting Point	Fp -51--52°	DFC
Boiling Point	Bp 230°	DFC
Experimental Water Solubility	0.351 mg/mL at 25 oC	KUHNE,R et al. (1995)
Experimental logP	3.01	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d1515 1.03	DFC
Refractive Index	n20D 1.5100	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-1900000000-4f4f18eff7fed779adb5	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-5900000000-9bb9653d1a55e70922dd	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-4900000000-3596c3602c8702e29f43	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-3900000000-ce49dd0a4c304d8d369e	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-08fr-1900000000-964684149ba1c24af7d9	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-014i-0900000000-4768f3e9c38e95210029	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0adi-6900000000-c444962e468bef6ef5f8	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-1900000000-4f4f18eff7fed779adb5	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-5900000000-9bb9653d1a55e70922dd	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-4900000000-3596c3602c8702e29f43	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-3900000000-ce49dd0a4c304d8d369e	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-08fr-1900000000-964684149ba1c24af7d9	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-014i-0900000000-4768f3e9c38e95210029	Spectrum
GC-MS	Propyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0adi-6900000000-c444962e468bef6ef5f8	Spectrum
Predicted GC-MS	Propyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-3900000000-c6ccb33d5a00cbccd663	Spectrum
Predicted GC-MS	Propyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Propyl benzoate, 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	splash10-014i-2900000000-4953036fb00e0cfe5d26	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9600000000-6a123e589de2ad00911c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9500000000-43edfe2a3103f68c0c54	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-a5f4374a2251b90d28e2	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-4900000000-9cc0cf12229f0359c679	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-6e7e9f99aabacc1328d1	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-abcbe6944dd9d6874577	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-9500000000-f18af21a55618a031658	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-fc58e0949de9ca4842ff	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0629-2900000000-e83ce1807cf9be28f287	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-5900000000-57bf09907cbbd5da4487	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9700000000-9692d29b953d7167a1a1	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

15965

ChEMBL ID

CHEMBL1355077

KEGG Compound ID

Not Available

Pubchem Compound ID

16846

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31761

CRC / DFC (Dictionary of Food Compounds) ID

DVN38-Z:DKV46-P

EAFUS ID

3193

Dr. Duke ID

BENZOIC-ACID-PROPYL-ESTER

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

rw1034001

SuperScent ID

Not Available

Wikipedia ID

Propyl_benzoate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).