ContaminantDB: P-TOLYL ACETATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:29:08 UTC

Update Date

2016-11-09 01:13:39 UTC

Accession Number

CHEM007688

Identification

Common Name

P-TOLYL ACETATE

Class

Small Molecule

Description

p-Tolyl acetate is found in herbs and spices. p-Tolyl acetate is present in essential oils of wallflower, cananga and ylang-ylang. p-Tolyl acetate is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₉H₁₀O₂

Average Molecular Mass

150.175 g/mol

Monoisotopic Mass

150.068 g/mol

CAS Registry Number

140-39-6

IUPAC Name

4-methylphenyl acetate

Traditional Name

humibid

SMILES

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

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

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032075

FooDB ID

FDB008790

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

21106001

ChEBI ID

Not Available

PubChem Compound ID

8797

Kegg Compound ID

C01963

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

P-TOLYL ACETATE (CHEM007688)

Structure for CHEM007688: P-TOLYL ACETATE