Bovine Metabolome Database: Showing metabocard for 2-Methoxy-4-vinylphenol (BMDB0096093)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-10 17:01:05 UTC

Update Date

2020-04-22 18:56:01 UTC

BMDB ID

BMDB0096093

Secondary Accession Numbers

BMDB96093

Metabolite Identification

Common Name

2-Methoxy-4-vinylphenol

Description

2-Methoxy-4-vinylphenol, also known as 4-hydroxy-3-methoxystyrene or 4-vinylguaiacol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-Methoxy-4-vinylphenol exists in all eukaryotes, ranging from yeast to plants to humans. Based on a literature review a significant number of articles have been published on 2-Methoxy-4-vinylphenol.

Structure

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

Synonyms

Value	Source
2-(4-Hydroxy-3-methoxyphenyl)ethene	ChEBI
2m4VP	ChEBI
4-Ethenyl-2-methoxyphenol	ChEBI
4-Hydroxy-3-methoxyphenylethene	ChEBI
4-Hydroxy-3-methoxystyrene	ChEBI
4-Hydroxy-3-methoxyvinylbenzene	ChEBI
4-Vinyl-2-methoxyphenol	ChEBI
4-Vinylguaiacol	ChEBI
O-Methoxy-p-vinylphenol	ChEBI
p-Vinylguaiacol	ChEBI
Para-vinylguaiacol	ChEBI
2-Methoxy-4-vinyl-phenol	HMDB
2-Methoxy-4-vinylphenol (4-vinylguaiacol)	HMDB
2-Methoxy-4-vinylphenol (vinylguaiacol)	HMDB
2-Methoxy-vinylphenol	HMDB
2-Metoxy-4-vinyl-phenol	HMDB
4-Ethenyl-2-methoxy-phenol	HMDB
4-Ethenylguaiacol	HMDB
4-Vinyl-2-methoxyphenol ( P-vinylguaiacol)	HMDB
4-Vinyl-2-methoxyphenol (4-vinylguaiacol)	HMDB
4-Vinyl-O-guaiacol	HMDB
4-Vinylguaiacole	HMDB
Guaiacol, 4-vinyl	HMDB
P-Vinyl guaicol	HMDB
Phenol, 2-methoxy-4-ethenyl	HMDB
Phenol, 4-vinyl, 2-methoxy	HMDB
Vinylguaiacol	HMDB
Vinylguaiacol (4-vinyl-2-methoxyphenol)	HMDB
Vinylguajacol	HMDB

Chemical Formula

C₉H₁₀O₂

Average Molecular Weight

150.1745

Monoisotopic Molecular Weight

150.068079564

IUPAC Name

4-ethenyl-2-methoxyphenol

Traditional Name

2-methoxy-4-vinyl-phenol

CAS Registry Number

Not Available

SMILES

COC1=CC(C=C)=CC=C1O

InChI Identifier

InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

InChI Key

YOMSJEATGXXYPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:42438 )
an aromatic compound (CPD-1072 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.84	ALOGPS
logP	2.25	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10.03	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.19 m³·mol⁻¹	ChemAxon
Polarizability	15.99 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udr-6900000000-c95e8007869a915d6fe6	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udr-6900000000-c95e8007869a915d6fe6	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uki-2900000000-6a52b2fb0cd2b1888cba	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-8970000000-109c9889992939114454	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000i-9800000000-56d5ac2538cf6e556070	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive	splash10-000i-9000000000-e8dab5adaa22e054ee21	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0a4i-0900000000-0ecf25f0ebb081e29570	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, negative	splash10-001i-0900000000-90c9c5c165a18a64dbb3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-90c9c5c165a18a64dbb3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-9100000000-4fc1449d3b5ebcebcddc	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-07c85f81abcab35c8c85	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0c00-9200000000-e9c17a72d9b795c9cadc	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-142267324f6352c647e4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-9de02cce24e40d1314af	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1900000000-04be6d79c3fa5851d78d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9300000000-bab367ece5e140a11583	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-cd337f7259f32e912e8a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-5cef2e884a5445e8509b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00o0-7900000000-27870d0d63eeb1b6290d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-1900000000-3df4f1c76f8984133ce7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gdl-7900000000-5c60e1bd99afb019139f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9000000000-51462e1d8e8381a72712	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-e0b12c10ffeec106d759	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-dae1e2e32bbe62db4e5a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-6900000000-c0a65988d269dc5278a8	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0ug0-9700000000-32bccf98e351d8308924	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer