ContaminantDB: TRANS-ANETHOLE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:54:18 UTC

Update Date

2016-11-09 01:09:24 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	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-007k-1900000000-6b0b95ae56bd0b27ee12	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-0002-0900000000-bfec50cc06010c66f2f6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0002-0900000000-90d955c9cfaf352cdf92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-006t-0900000000-d77f74b9e25056082f47	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-00dj-0900000000-f7e82599c9afb925f6fe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00di-0900000000-8635dd0b15dd10a4bc83	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00di-0900000000-cec0a9a52424ef59c68c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-00di-0900000000-4b056688218e5df1d9d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-00di-0900000000-5fb552b62bd5b51a2c14	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-00di-2900000000-2025d1a8c37d1430def4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-00dl-5900000000-833a39db24ba102e3d84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-0096-9600000000-2be4c6fe22307d19d490	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-002f-9200000000-f04f3112b1d4617f5fce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, positive	splash10-00ou-9100000000-aceb3fe1562024ff36b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-00di-0900000000-c70a1009bba6e4f3a2c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-0006-9000000000-de4ad288da2744eda989	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-004i-9000000000-791c4364189bf936d4c3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00di-1900000000-91e07b08a0a8b9313cbd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-00di-3900000000-82171be86f6a553d59fa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-00dl-7900000000-e648f7744375626c9f7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-436711faeb648ff2a2d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2900000000-7d9dfbe23492f9be6a29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-9600000000-582716ef7e52a802bbc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-e66c5cd440af8e6d0c88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-709cb24546c67c386dde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-3900000000-ecda3d7970e587876f66	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C 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
1D NMR	1H NMR Spectrum	Not Available	Spectrum

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

Not Available

TRANS-ANETHOLE (CHEM004736)

Structure for CHEM004736: TRANS-ANETHOLE