ContaminantDB: methyl 4-hydroxy-3-methoxybenzoate

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:32:42 UTC

Update Date

2016-11-09 01:22:29 UTC

Accession Number

CHEM041498

Identification

Common Name

methyl 4-hydroxy-3-methoxybenzoate

Class

Small Molecule

Description

A benzoate ester that is the methyl ester of vanillic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-3-methoxybenzoic acid methyl ester	ChEBI
Methyl 3-methoxy-4-hydroxybenzoate	ChEBI
Methyl vanillic acid	ChEBI
VANILLATE	ChEBI
Vanillic acid, methyl ester	ChEBI
4-Hydroxy-3-methoxybenzoate methyl ester	Generator
Methyl 3-methoxy-4-hydroxybenzoic acid	Generator
VANILLic acid	Generator
Vanillate, methyl ester	Generator
Methylvanillate	HMDB
Methylvanillic acid	HMDB
Methyl 4-hydroxy-3-methoxybenzoic acid	HMDB
4-Hydroxy-3-methoxy methyl benzoate	HMDB
Methyl 4-hydroxy-3-methoxybenzoate	HMDB
4-Hydroxy-3-methoxy methyl benzoic acid	HMDB

Chemical Formula

C₉H₁₀O₄

Average Molecular Mass

182.173 g/mol

Monoisotopic Mass

182.058 g/mol

CAS Registry Number

3943-74-6

IUPAC Name

methyl 4-hydroxy-3-methoxybenzoate

Traditional Name

vanillate

SMILES

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

InChI Identifier

InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

InChI Key

BVWTXUYLKBHMOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 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

M-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Methoxyphenol
Benzoate ester
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:46477 )
phenols (CHEBI:46477 )
benzoate ester (CHEBI:46477 )

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	3.57 g/L	ALOGPS
logP	2.12	ALOGPS
logP	1.52	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.53 m³·mol⁻¹	ChemAxon
Polarizability	18.09 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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)	splash10-0udi-3900000000-baea5cfe4e199a5ff3bc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ue9-0900000000-c2808da990a74bab5038	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-3900000000-baea5cfe4e199a5ff3bc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ue9-0900000000-c2808da990a74bab5038	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-0900000000-8058aca97e516d13c287	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0zor-5900000000-a4ed8f03061acdf96ef7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9400000000-bc72ccdad3422a05a984	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-1000-0900000000-ebaae574a4f0209032d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9100000000-ae59e1a1723666bf192b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9200000000-5f071ead2181ac329e6a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0pvi-0900000000-18ac4d71743edfc16d7a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-4ec70507ab24e73fa629	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-6b73fb15e83c91238365	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0900000000-d82161f65e3b085bdacb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-2900000000-65592de2b7ae3ee7aa94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-0252284dd0d745a2e0ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-0da26709ef2caf03994a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ks-4900000000-6ec4c48ab5df172a962b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-f31118255833f0bedd5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aca-0900000000-6c702260f9d096ceb11d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-548a6adb75eeb4caefdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-98a5dc0bd0bee7771886	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kji-1900000000-708fba6151de4d11d60e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-9500000000-ccb31762970f38503370	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum