Showing Compound o-Vinylanisole (FDB015328)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:47 UTC

Update date

2015-07-20 23:16:52 UTC

Primary ID

FDB015328

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

o-Vinylanisole

Description

o-Vinylanisole belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. o-Vinylanisole is an ether, green, and herbal tasting compound. Based on a literature review very few articles have been published on o-Vinylanisole.

CAS Number

612-15-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Ethenyl-2-methoxy-benzene	HMDB
1-Ethenyl-2-methoxybenzene, 9ci	HMDB
1-Methoxy-2-vinylbenzene	HMDB
2-Methoxystyrene	HMDB
2-Vinylanisole	HMDB
O-Methoxystyrene	HMDB
O-Vinyl-anisole	HMDB
1-Ethenyl-2-methoxybenzene, 9CI	db_source
Anisole, o-vinyl-	biospider
Benzene, 1-ethenyl-2-methoxy-	biospider
Methoxystyrene, o-	biospider
o-Methoxystyrene	db_source
o-Vinylanisole	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.55	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.21 m³·mol⁻¹	ChemAxon
Polarizability	15.01 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

C9H10O

IUPAC name

1-ethenyl-2-methoxybenzene

InChI Identifier

InChI=1S/C9H10O/c1-3-8-6-4-5-7-9(8)10-2/h3-7H,1H2,2H3

InChI Key

SFBTTWXNCQVIEC-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC=CC=C1C=C

Average Molecular Weight

134.1751

Monoisotopic Molecular Weight

134.073164942

Classification

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Styrene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 80.56%; H 7.51%; O 11.92%	DFC
Melting Point	29 oC
Boiling Point	Bp10 73-75°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	n20D 1.5530	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	o-Vinylanisole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00lu-5900000000-564bdd396c76f5a84fef	Spectrum
Predicted GC-MS	o-Vinylanisole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	o-Vinylanisole, 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-c7c7f8b2455e7dfbf19c	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-cd1fbb06d54c8a8112c1	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-9400000000-99bbfe53845b2c301c6d	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-56365b7c47cae81283f7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-d1c9e8723eb24dc896fa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ldu-9600000000-ba2424845f3db4a799c7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-b646282963ddd573b4f4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fsi-0900000000-9750a64010488006c9f6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9700000000-edfdc75824324e85d1b9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-2ca3080c18ee398965b6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-6900000000-364f9b0cf5728eb6cdfe	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-9100000000-0b86efea3ede142e7c01	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13838042

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61153

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36441

CRC / DFC (Dictionary of Food Compounds) ID

FCN70-W:JZO29-S

EAFUS ID

3852

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1035701

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ether	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound o-Vinylanisole (FDB015328)

Structure for FDB015328 (o-Vinylanisole)