Showing Compound 1,2-Dimethoxy-4-vinylbenzene (FDB020087)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:47 UTC

Update date

2019-11-26 03:18:27 UTC

Primary ID

FDB020087

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,2-Dimethoxy-4-vinylbenzene

Description

1,2-Dimethoxy-4-vinylbenzene 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. 1,2-Dimethoxy-4-vinylbenzene is a cortex, floral, and fruity tasting compound. 1,2-Dimethoxy-4-vinylbenzene has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), breakfast cereal, cereals and cereal products, coffee and coffee products, and robusta coffees (Coffea canephora). This could make 1,2-dimethoxy-4-vinylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2-Dimethoxy-4-vinylbenzene.

CAS Number

6380-23-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2-Dimethoxy-4-vinylbenzene	db_source
3,4-Dimethoxy-1-vinylbenzene	HMDB
3,4-Dimethoxy-styrene	HMDB
3,4-Dimethoxystyrene	HMDB
4-Ethenyl-1,2-dimethoxy-benzene	HMDB
4-Ethenyl-1,2-dimethoxybenzene	HMDB
4-ethenyl-1,2-dimethoxybenzene	biospider
4-Vinyl-1,2-dimethoxybenzene	HMDB
4-vinyl-1,2-dimethoxybenzene	biospider
4-Vinyl-veratrole	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	2.47	ALOGPS
logP	2.39	ChemAxon
logS	-2.5	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	3	ChemAxon
Refractivity	48.67 m³·mol⁻¹	ChemAxon
Polarizability	18.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H12O2

IUPAC name

4-ethenyl-1,2-dimethoxybenzene

InChI Identifier

InChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3

InChI Key

NJXYTXADXSRFTJ-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(OC)C=C(C=C)C=C1

Average Molecular Weight

164.2011

Monoisotopic Molecular Weight

164.083729628

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

O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Styrene
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:

Food

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 120-125°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 73.15%; H 7.37%; O 19.49%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1,2-Dimethoxy-4-vinylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01wb-1900000000-4bc37ec2eb7ac2744965	Spectrum
Predicted GC-MS	1,2-Dimethoxy-4-vinylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,2-Dimethoxy-4-vinylbenzene, 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	splash10-014i-0900000000-93d35af5faabc7dc3def	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-18092cad25706b2ac306	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-9800000000-acb2e64769b9d306c266	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-8421e5e55b61aac73d0d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-6a15f3c47f122ca48a02	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ar1-5900000000-67fcf28c17a7e8ac5682	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-6635bd52a0126eebc59c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1900000000-5df32c36e6e059c8a113	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-9200000000-58bc01bbab1406fc0456	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-8db47caa9667c101bd0f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-0900000000-b7e95b8f485fd434fae9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9400000000-1216e9e519beb828e7fc	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55329

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61400

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40359

CRC / DFC (Dictionary of Food Compounds) ID

BRG84-D:MKG12-A

EAFUS ID

957

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00032636

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1019761

SuperScent ID

Not Available

Wikipedia ID

Not Available

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
cortex	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	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.
weedy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.