ContaminantDB: Methyleugenol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:20:24 UTC

Update Date

2026-03-31 17:36:51 UTC

Accession Number

CHEM003832

Identification

Common Name

Methyleugenol

Class

Small Molecule

Description

Methyleugenol is found in allspice. Methyleugenol is present in many essential oils, e.g. nutmeg, mace and also many fruits, e.g. apple, banana, orange juice or peel, grapefruit, bilberry Methyleugenol has been shown to exhibit anti-nociceptive function (1). Methyleugenol belongs to the family of Anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 2B
T3DB toxins
Tobacco Smoke Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Ether
Food Toxin
Household Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Dimethoxy-4-(2-propenyl)benzene	ChEBI
Eugenol methyl ether	ChEBI
Methyl eugenol	ChEBI
O-Methyleugenol	Kegg
Methyleugenol	ChEBI
1, 2-Dimethoxy-4-(2-propenyl)benzene	HMDB
1-(3, 4-Dimethoxyphenyl)-2-propene	HMDB
4-Allyl-1, 2-dimethoxybenzene	HMDB
4-Allyl-1,2-dimethoxy-benzene	HMDB
4-Allyl-1,2-dimethyoxybenzene	HMDB
4-Allylveratrole	HMDB
Allyl-1,2-dimethoxybenzene	HMDB
Benzene, 4-(2-propenyl)-1,2-dimethoxy	HMDB
Eugenol methyl	HMDB
FEMA 2475	HMDB
4-Allyl-1,2-dimethoxybenzene	MeSH
1-Allyl-3,4-dimethoxybenzene	MeSH
1,2-Dimethoxy-4-(2-propen-1-yl)benzene	PhytoBank
1,2-Dimethoxy-4-allylbenzene	PhytoBank
1,3,4-Eugenol methyl ether	PhytoBank
1-(3,4-Dimethoxyphenyl)-2-propene	PhytoBank
3,4-Dimethoxy-1-(2-propenyl)benzene	PhytoBank
3,4-Dimethoxyallylbenzene	PhytoBank
3-(3,4-Dimethoxyphenyl)-1-propene	PhytoBank
3-(3,4-Dimethoxyphenyl)propene	PhytoBank
Chavibetol methyl ether	PhytoBank
Eugenyl methyl ether	PhytoBank
Methyl eugenol ether	PhytoBank
Methyl eugenyl ether	PhytoBank
Methylchavibetol	PhytoBank
Veratrole methyl ether	PhytoBank

Chemical Formula

C₁₁H₁₄O₂

Average Molecular Mass

178.228 g/mol

Monoisotopic Mass

178.099 g/mol

CAS Registry Number

93-15-2

IUPAC Name

1,2-dimethoxy-4-(prop-2-en-1-yl)benzene

Traditional Name

methyl eugenol

SMILES

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

InChI Identifier

InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3

InChI Key

ZYEMGPIYFIJGTP-UHFFFAOYSA-N

Chemical Taxonomy

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
Phenol ether
Anisole
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylpropanoid (CHEBI:4918 )
a small molecule (CPD-6482 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-4 °C
Boiling Point	Not Available
Solubility	0.5 mg/mL at 25 °C

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	2.99	ALOGPS
logP	2.76	ChemAxon
logS	-3	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	4	ChemAxon
Refractivity	53.27 m³·mol⁻¹	ChemAxon
Polarizability	19.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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)	splash10-004i-6900000000-24e258249ebb81a10db8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-6900000000-7eab85ab8f89486d0c67	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-6900000000-511a7254b57b1693d125	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-6900000000-6e7986f7be4dcc512bf5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001l-6900000000-0b489e050538331d3090	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-6900000000-24e258249ebb81a10db8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-6900000000-7eab85ab8f89486d0c67	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-6900000000-511a7254b57b1693d125	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-6900000000-6e7986f7be4dcc512bf5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001l-6900000000-0b489e050538331d3090	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03g0-1900000000-ef346d457b34fcee14be	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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-qTof , Positive	splash10-0006-0900000000-d41423501ff6a0caec1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-006t-1910000000-c6bd5f4739dc2d3b4f99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-5bcc530b76def442eca8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1900000000-7363ea03a8cd36e7f50a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-9600000000-8efff378856493d57d48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-248b8d584ce0c311ffc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-8e61ac867ff1e4b6bdd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07cr-4900000000-e8817397f71772abc175	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-583273c8100f9e55b4bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-0900000000-2884ce971c57cbd816d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02u9-9800000000-4811899c7b2ebb02f836	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-98bc20876c03ad8e0e92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufr-0900000000-ba7858c7a47bbfdf0ab3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9400000000-86967ab180df17622b53	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004i-3900000000-6a0a17f77c5384cea66f	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum