ContaminantDB: ALLSPICE (PIMENTA OFFICINALIS LINDL.)

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:53:09 UTC

Update Date

2016-11-09 01:09:23 UTC

Accession Number

CHEM004638

Identification

Common Name

ALLSPICE (PIMENTA OFFICINALIS LINDL.)

Class

Small Molecule

Description

A member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical 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 Mass

150.175 g/mol

Monoisotopic Mass

150.068 g/mol

CAS Registry Number

977051-72-1

IUPAC Name

4-ethenyl-2-methoxyphenol

Traditional Name

2-methoxy-4-vinyl-phenol

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 )

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