ContaminantDB: P-DIMETHOXYBENZENE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:01:36 UTC

Update Date

2016-11-09 01:09:32 UTC

Accession Number

CHEM005384

Identification

Common Name

P-DIMETHOXYBENZENE

Class

Small Molecule

Description

1,4-Dimethoxybenzene is found in peppermint. 1,4-Dimethoxybenzene is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
14-Dimethoxybenzene	ChEMBL, HMDB
1, 3-Bis(hydroxymethyl)-2-benzimidazolinone	HMDB
1,3-Bis(hydroxymethyl)-2-benzimidazolinone	HMDB
1,4-Dimethoxy benzene	HMDB
1,4-Dimethoxy-benzene	HMDB
1,4-Dimethoxybenzol	HMDB
4-Methoxyanisole	HMDB
4-Methoxyphenol, methyl ether	HMDB
Dimethyl ether hydroquinone	HMDB
Dimethyl hydroquinone	HMDB
Dimethylether hydrochinonu	HMDB
Dimethylhydroquinone	HMDB
Dimethylhydroquinone ether	HMDB
Dimethylolbenzimidazolon	HMDB
DMB	HMDB
Hydroquinone dimethyl ether	HMDB
Hydroquinone, dimethyl ether	HMDB
Methyl P-methoxyphenyl ether	HMDB
P-Dimethoxy-benzene	HMDB
P-Dimethoxybenzene	HMDB
P-Methoxy-anisole	HMDB
P-Methoxyanisole	HMDB
Quinol dimethyl ether	HMDB
Para-dimethoxybenzene	MeSH, HMDB

Chemical Formula

C₈H₁₀O₂

Average Molecular Mass

138.164 g/mol

Monoisotopic Mass

138.068 g/mol

CAS Registry Number

150-78-7

IUPAC Name

1,4-dimethoxybenzene

Traditional Name

1,4-dimethoxybenzene

SMILES

COC1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3

InChI Key

OHBQPCCCRFSCAX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

P-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Phenol ether
Anisole
Alkyl aryl ether
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	1.23 g/L	ALOGPS
logP	2.05	ALOGPS
logP	1.66	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	38.98 m³·mol⁻¹	ChemAxon
Polarizability	14.83 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)	splash10-00dr-3900000000-83320534feed23b07657	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-9800000000-f7ee9b9c0cbc026ac7d9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0079-0900000000-d37b2ca3e560908cc602	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-7900000000-0d29222a67c465237ce2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-7900000000-0d29222a67c465237ce2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0079-5900000000-acbf1612453243f711e3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-9400000000-1cbab0524dd620c92335	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-3900000000-83320534feed23b07657	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-9800000000-f7ee9b9c0cbc026ac7d9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0079-0900000000-d37b2ca3e560908cc602	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-7900000000-0d29222a67c465237ce2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-7900000000-0d29222a67c465237ce2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0079-5900000000-acbf1612453243f711e3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-9400000000-1cbab0524dd620c92335	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3900000000-3b2e9d7e8452b0a3d8ba	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	splash10-000i-0900000000-20aae7ad5b5ec6c7956f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-461cb2ee91a194ee4b3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pc9-8900000000-cd4aecf5573c330cb2d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-64595b22b622b7640bca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-0a77422bf12a6c3ece0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9700000000-237cdb6b19bd96847e4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-2f7832bb660fbb1dff78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2900000000-ddd925926a9c5068b4c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0wmi-9000000000-0f93a76ebcde78547367	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-08ef9d705ca98ce39abf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-cbbf74f96a0823d0a948	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-f38e0a417b35f6456df3	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

HMDB0029671

FooDB ID

FDB000855

Phenol Explorer ID

Not Available

KNApSAcK ID

C00036386

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

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-DIMETHOXYBENZENE (CHEM005384)

Structure for CHEM005384: P-DIMETHOXYBENZENE