Showing Compound p-Tolyl phenylacetate (FDB021553)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:46 UTC

Update date

2015-07-21 06:53:58 UTC

Primary ID

FDB021553

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

p-Tolyl phenylacetate

Description

p-Tolyl phenylacetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. p-Tolyl phenylacetate is an animal, honey, and hyacinth tasting compound. Based on a literature review very few articles have been published on p-Tolyl phenylacetate.

CAS Number

101-94-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
p-Tolyl phenylacetic acid	Generator
4-Methylphenyl benzeneacetate	HMDB
4-Methylphenyl phenylacetate	HMDB
Acetic acid, phenyl-, P-tolyl ester	HMDB
Acetic acid, phenyl-, P-tolyl ester (6ci,7ci,8ci)	HMDB
Benzeneacetic acid, 4-methylphenyl ester	HMDB
FEMA 3077	HMDB
P-Cresyl alpha -toluate	HMDB
P-Cresyl alpha-toluate	HMDB
P-Cresyl phenylacetate	HMDB
P-Methylphenyl alpha-toluate	HMDB
P-Methylphenyl phenylacetate	HMDB
P-Tolyl alpha -toluate	HMDB
P-Tolyl alpha-toluate	HMDB
Phenylacetic acid P-cresyl ester	HMDB
Phenylacetic acid, P-tolyl ester	HMDB
Acetic acid, phenyl-, p-tolyl ester	biospider
Acetic acid, phenyl-, p-tolyl ester (6CI,7CI,8CI)	biospider
Cresyl alpha-toluate, p-	biospider
Cresyl phenylacetate, p-	biospider
Methylphenyl alpha-toluate, p-	biospider
Methylphenyl phenylacetate, p-	biospider
P-cresyl α-toluate	biospider
P-cresyl phenylacetate	biospider
P-tolyl α-toluate	biospider
p-Tolyl phenylacetate	db_source
Phenylacetic acid p-cresyl ester	biospider
Phenylacetic acid, p-tolyl ester	biospider
Tolyl alpha-toluate, p-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0063 g/L	ALOGPS
logP	3.87	ALOGPS
logP	3.93	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7.2	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	66.95 m³·mol⁻¹	ChemAxon
Polarizability	25.27 Å³	ChemAxon
Number of Rings	2	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

C15H14O2

IUPAC name

4-methylphenyl 2-phenylacetate

InChI Identifier

InChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChI Key

OJEQSSJFSNLMLB-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC=C(OC(=O)CC2=CC=CC=C2)C=C1

Average Molecular Weight

226.275

Monoisotopic Molecular Weight

226.099379691

Classification

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Toluene
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 79.62%; H 6.24%; O 14.14%	DFC
Melting Point	Mp 76° (EtOH)	DFC
Boiling Point	Bp 310°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	p-Tolyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-014l-9700000000-76bc90418ec85695d94a	Spectrum
GC-MS	p-Tolyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-014l-9700000000-76bc90418ec85695d94a	Spectrum
Predicted GC-MS	p-Tolyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-054o-8910000000-bebc47ffddf3d6ae03c3	Spectrum
Predicted GC-MS	p-Tolyl phenylacetate, 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	splash10-004i-1690000000-0fc179be4e6ca1bb9784	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-2910000000-47863ea584a6ebfd2f5d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0693-9500000000-f9745d4c1d1ed5aeb32f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0590000000-f650d45ef7438852e151	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0930000000-dc55709bbfdc01367240	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-4900000000-3e50c4dad651e31a7655	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3390000000-571a6305071de33d51b8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9730000000-16aeac782e4d84b78cf1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-ec677e39a7b458044fc4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-0980000000-bacb5b8d0eb3880b9110	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-bf59f0dd4bb1e8e2a918	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9800000000-0ce52edcf13fe3332ef3	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

54958

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

60997

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41564

CRC / DFC (Dictionary of Food Compounds) ID

FDG02-B:PBK07-S

EAFUS ID

3696

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

rw1003971

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

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
animal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
narcissus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.