ContaminantDB: M-DIMETHOXYBENZENE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:01:35 UTC

Update Date

2016-11-09 01:09:32 UTC

Accession Number

CHEM005383

Identification

Common Name

M-DIMETHOXYBENZENE

Class

Small Molecule

Description

1,3-Dimethoxybenzene is found in mushrooms. 1,3-Dimethoxybenzene is present in fungi. Mushroom odorant substanc

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
3-Methoxyanisole	HMDB
Butyl ricinoleate	HMDB
Dimethyl resorcinol	HMDB
Dimethylresorcinol	HMDB
m-Dimethoxy-benzene	HMDB
m-Dimethoxybenzene	HMDB
m-Methoxyanisole	HMDB
Resorcinol dimethyl ether	HMDB
Meta-dimethoxybenzene	HMDB

Chemical Formula

C₈H₁₀O₂

Average Molecular Mass

138.164 g/mol

Monoisotopic Mass

138.068 g/mol

CAS Registry Number

151-10-0

IUPAC Name

1,3-dimethoxybenzene

Traditional Name

M-dimethoxybenzene

SMILES

COC1=CC(OC)=CC=C1

InChI Identifier

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

InChI Key

DPZNOMCNRMUKPS-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

M-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	1.33 g/L	ALOGPS
logP	2	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	14.7 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)	splash10-000i-9700000000-4a1b86bad29afd7b67a9	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-0900000000-93c51a44ca90c6ed32a5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-5900000000-e585ff8e944324a04bdf	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kr-9200000000-f5988efb5ee8f220bd52	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9700000000-4a1b86bad29afd7b67a9	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-0900000000-93c51a44ca90c6ed32a5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-5900000000-e585ff8e944324a04bdf	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kr-9200000000-f5988efb5ee8f220bd52	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4900000000-b335d069bbc4fc9616df	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-c69ac68533916b9b3e3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-a8380045bb0e28a61482	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zgi-9300000000-9234807c94f4b6f24dfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-740cea1037e3f6e4ecdb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-83d2f4a1f5cec0dc1487	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-81fb4b6a66e3695e4848	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	splash10-01p9-3900000000-d875e66ed7b4fffb77ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-9a0c6dc7e5768ac1cba8	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-1900000000-a3b65b8914dd0f314161	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k96-9000000000-5c369cdef8b6b7cdcd27	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

HMDB0029672

FooDB ID

FDB000856

Phenol Explorer ID

Not Available

KNApSAcK ID

C00023939

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8674

ChEBI ID

Not Available

PubChem Compound ID

9025

Kegg Compound ID

Not Available

YMDB ID

YMDB16040

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.

M-DIMETHOXYBENZENE (CHEM005383)

Structure for CHEM005383: M-DIMETHOXYBENZENE