SynCED: TRANS-ANETHOLE

Record Information

Version

1.0

Creation Date

2016-05-19 01:54:18 UTC

Update Date

2026-05-14 19:53:35 UTC

Accession Number

CHEM004736

Identification

Common Name

TRANS-ANETHOLE

Class

Small Molecule

Description

The trans-stereoisomer of anethole.

Contaminant Sources

EAFUS Chemicals
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
(e)-1-(4-Methoxyphenyl)propene	ChEBI
(e)-1-Methoxy-4-(1-propenyl)benzene	ChEBI
(e)-Anethole	ChEBI
(e)-p-Propenylanisole	ChEBI
trans-4-(1-Propenyl)anisole	ChEBI
trans-p-Methoxy-beta-methylstyrene	ChEBI
t-Anethole	Kegg
trans-Anethole	Kegg
trans-p-Methoxy-b-methylstyrene	Generator
trans-p-Methoxy-β-methylstyrene	Generator
Anethole, (Z)-isomer	MeSH
1-Methoxy-4-(1-propenyl)benzene	MeSH
Anethole, (e)-isomer	MeSH
p-Propenylanisole	MeSH
1-(4-Methoxyphenyl)propene	MeSH
1-Methoxy-4-(1E)-1-propen-1-ylbenzene	PhytoBank
(E)-1-p-Methoxyphenylpropene	PhytoBank
(E)-Anethol	PhytoBank
1-Methoxy-4-[(1E)-1-propenyl]benzene	PhytoBank
trans-1-(4-Methoxyphenyl)-1-propene	PhytoBank
trans-1-(p-Methoxyphenyl)-1-propene	PhytoBank
trans-1-(p-Methoxyphenyl)propene	PhytoBank
trans-1-p-Anisylpropene	PhytoBank
trans-Anethol	PhytoBank
trans-p-Anethole	PhytoBank
1-Methoxy-4-(1-propen-1-yl)benzene	PhytoBank
1-Methoxy-4-propenylbenzene	PhytoBank
1-Propene, 1-(4-methoxyphenyl)-	PhytoBank
4-(1-Propenyl)anisole	PhytoBank
4-(Propen-1-yl)anisole	PhytoBank
4-Methoxy-1-propenylbenzene	PhytoBank
4-Methoxypropenylbenzene	PhytoBank
4-Propenylanisole	PhytoBank
Anethol	PhytoBank
Anethole	PhytoBank
Anise camphor	PhytoBank
Isoestragole	PhytoBank
p-1-Propenylanisole	PhytoBank
p-Anethole	PhytoBank
p-Methoxy-beta-methylstyrene	PhytoBank
p-Methoxy-β-methylstyrene	PhytoBank
p-Propenylphenyl methyl ether	PhytoBank

Chemical Formula

C₁₀H₁₂O

Average Molecular Mass

148.205 g/mol

Monoisotopic Mass

148.089 g/mol

CAS Registry Number

4180-23-8

IUPAC Name

1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene

Traditional Name

anethole

SMILES

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

InChI Identifier

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

InChI Key

RUVINXPYWBROJD-ONEGZZNKSA-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
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

anethole (CHEBI:35616 )
Monolignols (C10428 )

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	0.18 g/L	ALOGPS
logP	3.4	ALOGPS
logP	2.94	ChemAxon
logS	-2.9	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	47.88 m³·mol⁻¹	ChemAxon
Polarizability	17.46 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

Spectra

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00002713

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Anethole

Chemspider ID

Not Available

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

TRANS-ANETHOLE (CHEM004736)

Structure for CHEM004736: TRANS-ANETHOLE