ContaminantDB: METHYL ANISATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:33 UTC

Update Date

2016-11-09 01:09:44 UTC

Accession Number

CHEM006500

Identification

Common Name

METHYL ANISATE

Class

Small Molecule

Description

A benzoate ester obtained by the formal condensation of the carboy group of 4-methoxybenzoic acid with methanol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Methoxy methylbenzoate	ChEBI
Methyl 4-anisate	ChEBI
p-Methoxybenzoic acid methyl ester	ChEBI
4-Methoxy methylbenzoic acid	Generator
Methyl 4-anisic acid	Generator
p-Methoxybenzoate methyl ester	Generator
Methyl 4-methoxybenzoic acid	Generator
4-Methoxybenzoic acid methyl ester	HMDB
Benzoic acid, 4-methoxy-, methyl ester	HMDB
Benzoic acid, P-methoxy-, methyl ester	HMDB
FEMA 2679	HMDB
Methyl ester OF P-methoxybenzoic acid	HMDB
Methyl P-anisate	HMDB, MeSH
Methyl P-methoxybenzoate	HMDB
P-Anisic acid methyl ester	HMDB
P-Anisic acid, methyl ester	HMDB
Methyl p-anisic acid	Generator

Chemical Formula

C₉H₁₀O₃

Average Molecular Mass

166.174 g/mol

Monoisotopic Mass

166.063 g/mol

CAS Registry Number

121-98-2

IUPAC Name

methyl 4-methoxybenzoate

Traditional Name

methyl anisate

SMILES

COC(=O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3

InChI Key

DDIZAANNODHTRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
Benzoate ester
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monomethoxybenzene (CHEBI:86903 )
benzoate ester (CHEBI:86903 )

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	1.37 g/L	ALOGPS
logP	2.05	ALOGPS
logP	1.82	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.55 m³·mol⁻¹	ChemAxon
Polarizability	17.21 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)	splash10-014r-6900000000-ea0c740f9da9c4c70539	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-4900000000-d64fd9a65666e73ced8a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kr-0900000000-3abbfda2a2e2a801ab8c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014r-6900000000-ea0c740f9da9c4c70539	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-4900000000-d64fd9a65666e73ced8a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kr-0900000000-3abbfda2a2e2a801ab8c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-2900000000-4554a3b4e1d463b0fd5e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-5d1c09395418f0c2133e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-90fdb37cd3a74b33d68c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059i-3900000000-d89eddffdff84dcc594f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-69f4cc8bf456108754a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-ce81d76af8ef0abfc0fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n0-5900000000-1f91c2bab5730381aa5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066r-0900000000-acee10ded01e8444992f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-1900000000-b7caaa239ca1956148ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-114r-9400000000-0bbc122fec993ec92017	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-5dea0e2df5cd18252bf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-0900000000-d21fad1db4d47d8572ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-9100000000-f077fac91afffdb6eb74	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

HMDB0032639

FooDB ID

FDB010588

Phenol Explorer ID

Not Available

KNApSAcK ID

C00030761

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

21108577

ChEBI ID

86903

PubChem Compound ID

8499

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

METHYL ANISATE (CHEM006500)

Structure for CHEM006500: METHYL ANISATE