Showing Compound p-Tolyl acetate (FDB008790)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:15 UTC

Update date

2019-11-26 03:03:13 UTC

Primary ID

FDB008790

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

p-Tolyl acetate

Description

p-Tolyl acetate, also known as p-tolyacetic acid, 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 acetate is an animal, narcissus, and phenolic tasting compound. p-Tolyl acetate has been detected, but not quantified in, herbs and spices. This could make p-tolyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on p-Tolyl acetate.

CAS Number

140-39-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
p-Cresyl acetate	Kegg
p-Tolyacetate	Kegg
p-Cresyl acetic acid	Generator
p-Tolyacetic acid	Generator
p-Tolyl acetic acid	Generator
(4-Methylphenyl)acetic acid	HMDB
(P-Tolyl)-acetic acid	HMDB
(P-Tolyl)acetic acid	HMDB
4-Acetoxytoluene	HMDB
4-Methyl-benzeneacetic acid	HMDB
4-Methylbenzeneacetic acid	HMDB
4-Methylbenzoic acid methyl ester	HMDB
4-Methylphenyl acetate	HMDB
4-Tolyl acetate	HMDB
Acetic acid P-cresyl ester	HMDB
Acetic acid, 4-methylphenyl ester	HMDB
Acetic acid, P-tolyl ester	HMDB
Benzeneacetic acid, 4-methyl- (9ci)	HMDB
Cresyl acetate	HMDB, MeSH
FEMA 3073	HMDB
Narceol	HMDB
P-Acetoxytoluene	HMDB
P-Cresol acetate	HMDB
P-Cresyl acetate FCC	HMDB
P-Cresylic acetate	HMDB
P-Methylphenyl acetate	HMDB
P-Methylphenylacetic acid	HMDB
P-Tolyl ethanoate	HMDB
P-Tolylacetic acid	HMDB
Paracresyl acetate	HMDB
Tolylacetate	HMDB
4-Cresyl acetate	MeSH, HMDB
Para-cresyl acetate	MeSH, HMDB
Tolylacetic acid	Generator
(p-tolyl)acetic acid	biospider
Acetic acid p-cresyl ester	biospider
Acetic acid, (p-tolyl)-	biospider
Acetic acid, p-tolyl ester	biospider
Benzeneacetic acid, 4-methyl-	biospider
Benzeneacetic acid, 4-methyl- (9CI)	biospider
Cresyl acetate, p-	biospider
Cresylic acetate, p-	biospider
P-acetoxytoluene	biospider
P-cresol acetate	biospider
P-cresyl acetate	biospider
P-cresyl acetate FCC	biospider
P-Cresyl acetic acid	Generator
P-cresylic acetate	biospider
P-methylphenyl acetate	biospider
P-methylphenylacetic acid	biospider
P-tolyacetate	biospider
P-Tolyacetic acid	Generator
p-Tolyl acetate	db_source
P-tolyl ethanoate	biospider
P-tolylacetic acid	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.96	ALOGPS
logP	2.09	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-7.1	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	2	ChemAxon
Refractivity	42.23 m³·mol⁻¹	ChemAxon
Polarizability	16.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H10O2

IUPAC name

4-methylphenyl acetate

InChI Identifier

InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3

InChI Key

CDJJKTLOZJAGIZ-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)OC1=CC=C(C)C=C1

Average Molecular Weight

150.1745

Monoisotopic Molecular Weight

150.068079564

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

phenols (CHEBI:9627 )
benzoate ester (CHEBI:9627 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

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 71.98%; H 6.71%; O 21.31%	DFC
Melting Point	Not Available
Boiling Point	Bp 212-213°	DFC
Experimental Water Solubility	Not Available
Experimental logP	2.11	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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	p-Tolyl acetate, non-derivatized, GC-MS Spectrum	splash10-0a4i-4900000000-1e63cc956c8aa5d2b50e	Spectrum
GC-MS	p-Tolyl acetate, non-derivatized, GC-MS Spectrum	splash10-0a4i-5900000000-7e9142ca5636b3537762	Spectrum
GC-MS	p-Tolyl acetate, non-derivatized, GC-MS Spectrum	splash10-0a4i-4900000000-84f9b68467e23b1b2be6	Spectrum
GC-MS	p-Tolyl acetate, non-derivatized, GC-MS Spectrum	splash10-0a4i-1900000000-20ee4619821736a9315b	Spectrum
GC-MS	p-Tolyl acetate, non-derivatized, GC-MS Spectrum	splash10-0a4i-4900000000-1e63cc956c8aa5d2b50e	Spectrum
GC-MS	p-Tolyl acetate, non-derivatized, GC-MS Spectrum	splash10-0a4i-5900000000-7e9142ca5636b3537762	Spectrum
GC-MS	p-Tolyl acetate, non-derivatized, GC-MS Spectrum	splash10-0a4i-4900000000-84f9b68467e23b1b2be6	Spectrum
GC-MS	p-Tolyl acetate, non-derivatized, GC-MS Spectrum	splash10-0a4i-1900000000-20ee4619821736a9315b	Spectrum
Predicted GC-MS	p-Tolyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-8900000000-3ba6441286c265e3bf13	Spectrum
Predicted GC-MS	p-Tolyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Tolyl acetate, 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	splash10-0udi-0900000000-a6dd8dea636718b76d49	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-1900000000-cabc72a995edd08e4292	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9400000000-abf6f090e016fc954f2a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-0900000000-ce78f59a78db591cbb6a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-0900000000-af452b60b226fd5f3749	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-69c7f20dc23dd16cd656	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-52536ea1b2265fd6cc39	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-c0f2170501c74d6cb276	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-c01ee153ab9e12a44918	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-2900000000-aea7f1920cfb7fb64718	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0536-9600000000-dd7d27b2a6ae89d7af72	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbc-9000000000-d44626cd3d07f0a92d71	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32075

CRC / DFC (Dictionary of Food Compounds) ID

DXH45-J:DXH46-K

EAFUS ID

3689

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

rw1003891

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

Showing Compound p-Tolyl acetate (FDB008790)

Structure for FDB008790 (p-Tolyl acetate)