ContaminantDB: 1,2-DIMETHOXYBENZENE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:01:37 UTC

Update Date

2016-11-09 01:09:32 UTC

Accession Number

CHEM005385

Identification

Common Name

1,2-DIMETHOXYBENZENE

Class

Small Molecule

Description

A dimethoxybenzene with the methoxy groups at ortho-positions.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
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
2-Dimethoxybenzol	ChEBI
2-Methoxyanisole	ChEBI
Catechol dimethyl ether	ChEBI
Methyl guaiacol	ChEBI
O,O-Dimethyl catechol	ChEBI
O-Dimethoxybenzene	ChEBI
Pyrocatechol dimethyl ether	ChEBI
Veratrole	MeSH
FEMA 3799	HMDB
Guaiacol methylether	HMDB
O-Dimethoxy-benzene	HMDB
Orthodimethoxybenzene	HMDB
Synthol	HMDB
Veratrol	HMDB
1,2-Dimethoxybenzene	MeSH

Chemical Formula

C₈H₁₀O₂

Average Molecular Mass

138.164 g/mol

Monoisotopic Mass

138.068 g/mol

CAS Registry Number

91-16-7

IUPAC Name

1,2-dimethoxybenzene

Traditional Name

veratrole

SMILES

COC1=CC=CC=C1OC

InChI Identifier

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

InChI Key

ABDKAPXRBAPSQN-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

O-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

dimethoxybenzene (CHEBI:59114 )

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	1.42 g/L	ALOGPS
logP	2.1	ALOGPS
logP	1.66	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-4.6	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	14.65 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)	splash10-000j-9500000000-ba3df3a0cec54fd4ddb1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9600000000-f768976db437187c3fe9	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-0900000000-9ce5b11ff09d03512069	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-7900000000-074bcd0c663f55639243	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000j-9500000000-f6904476f7cfb2482f90	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f96-9100000000-82821a5bc5bbc4df87be	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000j-9500000000-ba3df3a0cec54fd4ddb1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9600000000-f768976db437187c3fe9	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-0900000000-9ce5b11ff09d03512069	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-7900000000-074bcd0c663f55639243	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000j-9500000000-f6904476f7cfb2482f90	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f96-9100000000-82821a5bc5bbc4df87be	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-6900000000-3def7a8de562d9ad8c38	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-000i-0900000000-59a80da831843d5184e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-000i-0900000000-d543225601eac501e480	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-0900000000-0dc8d9858fc1f6303e92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-0900000000-2083d26506807f5733cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-0900000000-da241afd8465683b4338	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0079-0900000000-6a74d1e3dd466db53877	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0079-0900000000-608cccb6ae052653a61b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00dr-0900000000-4dd50241a6ad9dc07120	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00dr-0900000000-2df36af936932591c82d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00dr-0900000000-0c8975f2c2c954725d97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-00di-1900000000-408b3a6fa1dcb4b736b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0ab9-3900000000-37537f5395c7cdd9d04e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-0a4i-6900000000-b34376ed4e790654e616	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-0a59-9400000000-4b20048c8c78431c945e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-001i-9100000000-75adf0e079ec008653ec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, positive	splash10-0f89-9000000000-f5043fce7ffa5ce956c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 9V, positive	splash10-00di-0900000000-66be3b4be4fff2fa073b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 9V, positive	splash10-004i-9000000000-a6d296f4cff997d26f26	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 9V, positive	splash10-0a4i-0900000000-551ac0f723bcc2798d25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-fca0b605e8d5224b20a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-065ed98981a51fc3722f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9300000000-ee666f72073d7c63af1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-6dd2938f60d4205e97a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-1c3155acdb826f8cb385	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ki7-9200000000-9b9c41d6b2a64125ccf0	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0f9j-9300000000-84232d2a7771f5297e19	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum