ContaminantDB: P-METHYLANISOLE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:33 UTC

Update Date

2016-11-09 01:09:44 UTC

Accession Number

CHEM006501

Identification

Common Name

P-METHYLANISOLE

Class

Small Molecule

Description

1-Methoxy-4-methylbenzene is found in garden tomato. 1-Methoxy-4-methylbenzene is isolated from ylang-ylang, cananga and other essential oils. Also present in tomato and Camembert cheese. 1-Methoxy-4-methylbenzene is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
p-Methyl anisole	MeSH
4-Methoxytoluene	MeSH
4-Methyl anisole	MeSH
p-Cresyl methyl ether	MeSH
1-Methoxy-4-methyl-benzene	HMDB
1-Methyl-4-methoxybenzene	HMDB
4-Methoxy-toluene	HMDB
4-Methoxybenzylradical	HMDB
4-Methyl-1-methoxybenzene	HMDB
4-Methylanisole	HMDB
4-Methylmethoxybenzene	HMDB
4-Methylphenol methyl ether	HMDB
FEMA 2681	HMDB
Methyl 4-methylphenyl ether	HMDB
Methyl P-cresol	HMDB
Methyl P-cresyl ether	HMDB
Methyl P-methylphenyl ether	HMDB
Methyl P-tolyl ether	HMDB
Methyl-para-cresol	HMDB
P-Cresol methyl ether	HMDB
P-Methoxytoluene	HMDB
P-Methyl-anisole	HMDB
P-Methylanisol	HMDB
P-Methylanisole	HMDB
P-Tolyl methyl ether	HMDB
Para-cresyl methyl ether	HMDB
Para-methoxytoluene	HMDB
Para-methyl anisol	HMDB
Para-methyl anisole	HMDB
Para-methylanisole	HMDB

Chemical Formula

C₈H₁₀O

Average Molecular Mass

122.164 g/mol

Monoisotopic Mass

122.073 g/mol

CAS Registry Number

104-93-8

IUPAC Name

1-methoxy-4-methylbenzene

Traditional Name

P-methylanisole

SMILES

COC1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3

InChI Key

CHLICZRVGGXEOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Anisole
Toluene
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.55 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.33	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.56 m³·mol⁻¹	ChemAxon
Polarizability	13.96 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)	splash10-00b9-9200000000-ee4dedd83fa13835a843	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-9100000000-de0304fdf5603ff649b8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-7900000000-7f556bdac6b787d60bd9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-9500000000-6cd98b3f34e125094a60	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-9700000000-8de5209fd4895b0fcbba	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-9700000000-abff1f2d64d82ac5a330	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00di-0900000000-089b2e084b287da51168	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-3900000000-535daa03648438d6866f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-9800000000-7bf81d1ff4cffad22e15	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00b9-9200000000-ee4dedd83fa13835a843	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-9100000000-de0304fdf5603ff649b8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-7900000000-7f556bdac6b787d60bd9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-9500000000-6cd98b3f34e125094a60	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-9700000000-8de5209fd4895b0fcbba	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-9700000000-abff1f2d64d82ac5a330	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00di-0900000000-089b2e084b287da51168	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-3900000000-535daa03648438d6866f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-9800000000-7bf81d1ff4cffad22e15	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-8900000000-1132eb728b6beaeddba5	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	splash10-00di-0900000000-bc3dbc6db18d4c52470c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-4dbdc2091fa6469314a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kvo-9200000000-7d3c7e825566739b4588	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-471f4be6c6e4c3495885	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-4b2cfd5a48f235331453	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9700000000-0dfbfb93dfe6b9b27fee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-930335b847d4ca78fb85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00r7-9200000000-7b275c3dac41beb82f1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbc-9000000000-3c0bdb5bbd38b209b0bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-99acd0a74fdc923b2838	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-5900000000-7955bdb884812b8fa0e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-47a5c3c3a0d00b85f424	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-6900000000-55ea06f3dfae9a464cc5	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0032076

FooDB ID

FDB008791

Phenol Explorer ID

Not Available

KNApSAcK ID

C00056042

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

13865438

ChEBI ID

Not Available

PubChem Compound ID

7731

Kegg Compound ID

Not Available

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-METHYLANISOLE (CHEM006501)

Structure for CHEM006501: P-METHYLANISOLE