ContaminantDB: ESTRAGOLE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:03:24 UTC

Update Date

2016-11-09 01:09:33 UTC

Accession Number

CHEM005535

Identification

Common Name

ESTRAGOLE

Class

Small Molecule

Description

1-Methoxy-4-(2-propenyl)benzene is found in allspice. 1-Methoxy-4-(2-propenyl)benzene is a constituent of many essential oils. 1-Methoxy-4-(2-propenyl)benzene is found in apple, bilberry and orange fruits and juices. 1-Methoxy-4-(2-propenyl)benzene is a flavouring agent.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Methylchavicol	Kegg
4-Allylanisole	MeSH
Methyl chavicol	MeSH
p-Allylanisole	MeSH
1-Allyl-4-methoxybenzene	HMDB
1-Methoxy-4-(2-propen-1-yl)-benzene	HMDB
1-Methoxy-4-(2-propen-1-yl)benzene	HMDB
1-Methoxy-4-(2-propenyl)-benzene	HMDB
1-Methoxy-4-(2-propenyl)benzene, 9ci	HMDB
1-Methoxy-4-prop-2-enylbenzene	HMDB
3-(p-Methoxyphenyl)propene	HMDB
4-Allyl-1-methoxybenzene	HMDB
4-Allylmethoxybenzene	HMDB
4-Methoxyallylbenzene	HMDB
Benzene, 1-methoxy, 4-prop-2-enyl	HMDB
BENZENE,1-allyl,4-methoxy methylchavicol	HMDB
Chavicol methyl ether	HMDB
Chavicyl methyl ether	HMDB
Esdragol	HMDB
Esdragole	HMDB
Esdragon	HMDB
Estragol	HMDB
Estragol (methylchavicol)	HMDB
Estragole	HMDB
Ether, P-allylphenyl methyl	HMDB
FEMA 2411	HMDB
Isoanethole	HMDB
Isoanthethole	HMDB
Methyl chavicole	HMDB
Methyl chavicole (estragole)	HMDB
Methyl-chavicol	HMDB
O-Methyl-chavicol	HMDB
P-Allyl-anisole	HMDB
P-Allylmethoxybenzene	HMDB
p-Allylphenyl methyl ether	HMDB
p-Methoxyallylbenzene	HMDB
Para-allylanisole (estragole)	HMDB
Tarragon	HMDB
Terragon	HMDB
1-Methoxy-4-(2-propenyl)benzene	KEGG
3-(4-Methoxyphenyl)-1-propene	PhytoBank
3-(4-Methoxyphenyl)propene	PhytoBank
3-(p-Methoxyphenyl)-1-propene	PhytoBank
Esteragol	PhytoBank
Estragenole	PhytoBank
O-Methylchavicol	PhytoBank

Chemical Formula

C₁₀H₁₂O

Average Molecular Mass

148.202 g/mol

Monoisotopic Mass

148.089 g/mol

CAS Registry Number

140-67-0

IUPAC Name

1-methoxy-4-(prop-2-en-1-yl)benzene

Traditional Name

tarragon

SMILES

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

InChI Identifier

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

InChI Key

ZFMSMUAANRJZFM-UHFFFAOYSA-N

Chemical Taxonomy

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
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

olefinic compound (CHEBI:4867 )
Monolignols (C10452 )
an aromatic compound (CPD-6484 )

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	0.075 g/L	ALOGPS
logP	3.23	ALOGPS
logP	2.91	ChemAxon
logS	-3.3	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	3	ChemAxon
Refractivity	46.81 m³·mol⁻¹	ChemAxon
Polarizability	16.95 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)	splash10-0002-6900000000-8e0b04a96054353ba4d2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-5900000000-926e28a4944e333f20a8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-3900000000-fcf899888322560675f8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-6900000000-8e0b04a96054353ba4d2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-5900000000-926e28a4944e333f20a8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-3900000000-fcf899888322560675f8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05cs-3900000000-15f67266c369bb73d449	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 - Linear Ion Trap , negative	splash10-03di-9300000000-ed4cfbbd9e08d2cee0ad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0002-0900000000-3765ce70f44412b9c202	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-014i-0900000000-e86d0a9f461d702ad87d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-6115b055d0ac87df694e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2900000000-8be4c2f5dd1b59c563a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyl-9800000000-da4984de313826c7d325	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-590e344336c3b35d9738	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-85e1e245e010ba27ce2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-3900000000-c9c3734a65e1844d7276	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dj-1900000000-3370bab5911072db0adf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dm-5900000000-2c944ec1b9ce38d95a4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-23d4baf27aa3941828a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-c2f74e33d816bec66aa0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-7512c83d9a8de7a2b2bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-2900000000-fe719bda7b98ff0571f7	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-6900000000-67d45b594760b36935df	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum