ContaminantDB: METHYL O-METHOXYBENZOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:16:05 UTC

Update Date

2016-11-09 01:09:46 UTC

Accession Number

CHEM006635

Identification

Common Name

METHYL O-METHOXYBENZOATE

Class

Small Molecule

Description

Methyl 2-methoxybenzoate is found in mushrooms. Methyl 2-methoxybenzoate is present in the mushroom Tramates graveolens. Methyl 2-methoxybenzoate is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 2-methoxybenzoic acid	Generator
2-Methoxybenzoic acid, methyl ester	HMDB
Benzoic acid, 2-methoxy-, methyl ester	HMDB
Dimethyl derivative OF salicylic acid	HMDB
Dimethyl salicylate	HMDB
FEMA 2717	HMDB
Methyl ester OF O-methoxybenzoic acid	HMDB
Methyl O-anisate	HMDB
Methyl O-methoxybenzoate	HMDB
Methyl salicylate O-methyl ether	HMDB
Methylsalicylate methyl ether	HMDB
Methyol O-methoxybenzoate	HMDB
O-Anisic acid, methyl ester	HMDB
O-Anisic acid, methyl ester (7ci,8ci)	HMDB
O-Methoxy methyl benzoate	HMDB
O-Methoxy methylbenzoate	HMDB
O-Methoxybenzoic acid methyl ester	HMDB

Chemical Formula

C₉H₁₀O₃

Average Molecular Mass

166.174 g/mol

Monoisotopic Mass

166.063 g/mol

CAS Registry Number

606-45-1

IUPAC Name

methyl 2-methoxybenzoate

Traditional Name

methyl 2-methoxybenzoate

SMILES

COC(=O)C1=CC=CC=C1OC

InChI Identifier

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

InChI Key

PFYHAAAQPNMZHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 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

O-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

O-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
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	1.13 g/L	ALOGPS
logP	2.06	ALOGPS
logP	1.82	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-4.9	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	16.95 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)	splash10-000i-5900000000-79de0a7440ed21a87cea	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-8900000000-57666b6c4d6c08c15eee	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0019-1900000000-ec52a2b95bd40464b0ed	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-5900000000-79de0a7440ed21a87cea	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-8900000000-57666b6c4d6c08c15eee	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0019-1900000000-ec52a2b95bd40464b0ed	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-3900000000-757d337e776cfe88c6ce	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014r-1900000000-8df27c702ca0792480d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014r-1900000000-7731b0038b523b919463	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-000l-6900000000-bfaf6c2a0d0819eff8d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0006-9400000000-f2fc05096f0752c35b85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0006-9200000000-301672a18e1b7b1a036b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0006-9100000000-b60e34d7d812476e3976	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-33be1dcf860ef8b59387	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-3c5b1f89096a535946aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9500000000-36c649f2ec1701b112ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-2540e2fa2c7017ee6d98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-590bee0f155a7acb3d1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-8900000000-d17a25873b88590b1f37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-cf99f085a81c42c102d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-988d7bdc0ed897abf42d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9100000000-351a45502d5e1883a4e0	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	splash10-0a4i-2900000000-afb59c17f0557a3ed934	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9100000000-9ea69921390094aadde6	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

HMDB0032605

FooDB ID

FDB010545

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

21171488

ChEBI ID

Not Available

PubChem Compound ID

61151

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 O-METHOXYBENZOATE (CHEM006635)

Structure for CHEM006635: METHYL O-METHOXYBENZOATE