ContaminantDB: Methyl 2-hydroxybenzoate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (3)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:19:05 UTC

Update Date

2026-04-16 22:21:41 UTC

Accession Number

CHEM003804

Identification

Common Name

Methyl 2-hydroxybenzoate

Class

Small Molecule

Description

Methyl 2-hydroxybenzoate is found in beverages. Methyl 2-hydroxybenzoate is present in white wine, tea, porcini mushroom Boletus edulis, Bourbon vanilla, clary sage, red sage and fruits including cherry, apple, raspberry, papaya and plum. Methyl 2-hydroxybenzoate is found in leaves of Gaultheria procumbens (wintergreen). Methyl 2-hydroxybenzoate is a flavouring agent.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Flavouring Agent
Food Toxin
Fungal Toxin
Household Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Methoxycarbonyl)phenol	ChEBI
2-Carbomethoxyphenol	ChEBI
2-Hydroxybenzoic acid methyl ester	ChEBI
Betula oil	ChEBI
Gaultheria oil	ChEBI
Methyl O-hydroxybenzoate	ChEBI
Natural wintergreen oil	ChEBI
Oil OF wintergreen	ChEBI
Spicewood oil	ChEBI
Sweet birch oil	ChEBI
Teaberry oil	ChEBI
2-Hydroxybenzoate methyl ester	Generator
Methyl O-hydroxybenzoic acid	Generator
Methyl 2-hydroxybenzoic acid	Generator
Benzoic acid, 2-hydroxy-, methyl ester	HMDB
FEMA 2745	HMDB
Methyl ester 2-hydroxy-benzoic acid	HMDB
Methyl salicylate, 8ci	HMDB
O-Hydroxybenzoic acid, methyl ester	HMDB
Methylsalicylate	MeSH, HMDB
Rheumabal	MeSH, HMDB
Hewedolor	MeSH, HMDB
Linsal	MeSH, HMDB
Metsal liniment	MeSH, HMDB
Methyl salicylate sodium salt	MeSH, HMDB
Methyl 2-hydroxybenzoate	ChEBI
Methyl salicylic acid	Generator, HMDB
Methyl ester 2-hydroxy benzoic acid	HMDB
Methyl ester of 2-hydroxy benzoic acid	HMDB
Methyl salicylate	HMDB
o-Hydroxybenzoic acid methyl ester	HMDB

Chemical Formula

C₈H₈O₃

Average Molecular Mass

152.147 g/mol

Monoisotopic Mass

152.047 g/mol

CAS Registry Number

119-36-8

IUPAC Name

methyl 2-hydroxybenzoate

Traditional Name

methyl salicylate

SMILES

COC(=O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

InChI Key

OSWPMRLSEDHDFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

salicylates (CHEBI:31832 )
benzoate ester (CHEBI:31832 )
a small molecule (CPD-6442 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-8.6 °C
Boiling Point	Not Available
Solubility	0.7 mg/mL at 30 °C

Predicted Properties

Property	Value	Source
Water Solubility	5.73 g/L	ALOGPS
logP	2.07	ALOGPS
logP	2.32	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.06 m³·mol⁻¹	ChemAxon
Polarizability	14.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9800000000-4c121b87ee97a30f4150	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9800000000-aeff759175e190d33827	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9700000000-8449a003796d4c61d429	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9800000000-4c121b87ee97a30f4150	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9800000000-aeff759175e190d33827	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9700000000-8449a003796d4c61d429	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-bb69ba7d9fb7889830b6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-6920000000-3af2acf054d451df9493	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0fk9-3900000000-e2029bf3c75775175ff3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-0udi-0900000000-68100343194ca59dc3dc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-0udi-0900000000-685742c82233f695b1f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0uk9-0900000000-6b4261227c07f3f37829	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0fk9-0900000000-d947b63ba1f404e65847	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00di-0900000000-cef75bde9d9688c24943	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00di-0900000000-619ac91f6d02cca22e34	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00di-0900000000-972c6897098e7099014b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-00di-0900000000-7adc31a6192a35776d77	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-00di-0900000000-4409a163b77175958dad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-00di-1900000000-e227574efc1f513f782e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-00di-3900000000-698a94aee209f31a1b16	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, positive	splash10-01b9-9600000000-940f844a43e36507f542	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-014i-9200000000-a2caed2cb41617423174	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-014i-9000000000-be109281c3eb1b276861	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-00di-0900000000-9e24206fc4e0bc22769a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-0006-9000000000-e886631a9ef343795dc0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-014i-9000000000-ddc0fb8a40062ab7c744	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00di-0900000000-85d6f511342ec3ef1f61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-eba52e49290e16ea60c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-0900000000-684f1c8a3cf324183257	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-9300000000-a594ffaab84fc15a2edc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-76d5fc81bafad7c2222c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-dae7a80af6333acd66fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-9600000000-09304803bc773495c704	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dl-9800000000-1d56d6cf07db519b50e2	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