Showing Compound 1,4-Dimethoxybenzene (FDB000855)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:44 UTC

Update date

2019-11-26 02:55:32 UTC

Primary ID

FDB000855

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,4-Dimethoxybenzene

Description

1,4-Dimethoxybenzene 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. 1,4-Dimethoxybenzene is a sweet, bitter, and fennel tasting compound. 1,4-Dimethoxybenzene is found, on average, in the highest concentration within peppermints (Mentha X piperita). This could make 1,4-dimethoxybenzene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,4-Dimethoxybenzene.

CAS Number

150-78-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
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
14-Dimethoxybenzene	ChEMBL, HMDB
2-Benzimidazolinone, 1,3-bis(hydroxymethyl)-	biospider
4-Methoxyanisole	HMDB
4-Methoxyphenol, methyl ether	HMDB
Anisole, p-methoxy-	biospider

Showing 1 to 10 of 34 entries

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

Chemical Formula

C8H10O2

IUPAC name

1,4-dimethoxybenzene

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

Isomeric SMILES

COC1=CC=C(OC)C=C1

Average Molecular Weight

138.1638

Monoisotopic Molecular Weight

138.068079564

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp20 109°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	2.04	DUNN,WJ ET AL. (1983)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 69.55%; H 7.29%; O 23.16%	DFC
Melting Point	Mp 55-56°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-00dr-3900000000-83320534feed23b07657	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-00dr-9800000000-f7ee9b9c0cbc026ac7d9	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-0079-0900000000-d37b2ca3e560908cc602	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-00dr-7900000000-0d29222a67c465237ce2	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-00dr-7900000000-0d29222a67c465237ce2	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-0079-5900000000-acbf1612453243f711e3	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-00dr-9400000000-1cbab0524dd620c92335	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-00dr-3900000000-83320534feed23b07657	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-00dr-9800000000-f7ee9b9c0cbc026ac7d9	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-0079-0900000000-d37b2ca3e560908cc602	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-00dr-7900000000-0d29222a67c465237ce2	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-00dr-7900000000-0d29222a67c465237ce2	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-0079-5900000000-acbf1612453243f711e3	Spectrum
GC-MS	1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrum	splash10-00dr-9400000000-1cbab0524dd620c92335	Spectrum
Predicted GC-MS	1,4-Dimethoxybenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-3900000000-3b2e9d7e8452b0a3d8ba	Spectrum
Predicted GC-MS	1,4-Dimethoxybenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,4-Dimethoxybenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-20aae7ad5b5ec6c7956f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-461cb2ee91a194ee4b3a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pc9-8900000000-cd4aecf5573c330cb2d5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-64595b22b622b7640bca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-0a77422bf12a6c3ece0b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9700000000-237cdb6b19bd96847e4e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-2f7832bb660fbb1dff78	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2900000000-ddd925926a9c5068b4c7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0wmi-9000000000-0f93a76ebcde78547367	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-08ef9d705ca98ce39abf	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-cbbf74f96a0823d0a948	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-f38e0a417b35f6456df3	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21105878

ChEMBL ID

CHEMBL1668604

KEGG Compound ID

Not Available

Pubchem Compound ID

9016

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29671

CRC / DFC (Dictionary of Food Compounds) ID

BKG39-W:BKG39-W

EAFUS ID

950

Dr. Duke ID

1,4-DIMETHOXY-BENZENE

BIGG ID

Not Available

KNApSAcK ID

C00036386

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1004451

SuperScent ID

9016

Wikipedia ID

1,4-Dimethoxybenzene

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
fennel	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
new mown hay	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.