ChemFOnt: Showing chemical card for 2-Hydroxy-4-methoxybenzaldehyde (CFc000334042)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:14:46 UTC

Chemfont ID

CFc000334042

Molecule Identification

Common Name

2-Hydroxy-4-methoxybenzaldehyde

Definition

2-hydroxy-4-methoxybenzaldehyde, also known as 4-methoxysalicylaldehyde or 2-hydroxy-P-anisaldehyde, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-hydroxy-4-methoxybenzaldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxy-4-methoxybenzaldehyde is a vanillin tasting compound found in black walnut, which makes 2-hydroxy-4-methoxybenzaldehyde a potential biomarker for the consumption of this food product. 2-hydroxy-4-methoxybenzaldehyde is a chemical compound and an isomer of vanillin. Urolithin M7, one of the urolithins, has also been synthesized from 2-hydroxy-4-methoxybenzaldehyde using the inverse electron-demand Diels–Alder reaction .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-p-anisaldehyde	MeSH
4-Methoxysalicylaldehyde	MeSH

Chemical Formula

C₈H₈O₃

Average Molecular Weight

152.1473

Monoisotopic Molecular Weight

152.047344122

IUPAC Name

2-hydroxy-4-methoxybenzaldehyde

Traditional Name

2-hydroxy-4-methoxybenzaldehyde

CAS Registry Number

673-22-3

SMILES

COC1=CC(O)=C(C=O)C=C1

InChI Identifier

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

InChI Key

WZUODJNEIXSNEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Hydroxybenzaldehyde
Phenoxy compound
Anisole
Benzaldehyde
Methoxybenzene
Benzoyl
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aryl-aldehyde
Monocyclic benzene moiety
Vinylogous acid
Ether
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Vanillin

Disposition

Source

Exogenous

Exogenous (FooDB: )

Food

Nut

Black walnut (FooDB: FOOD00093)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.19 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.87	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.09 m³·mol⁻¹	ChemAxon
Polarizability	14.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0172091

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005824

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Hydroxy-4-methoxybenzaldehyde

METLIN ID

Not Available

PubChem Compound

69600

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxy-4-methoxybenzaldehyde (CFc000334042)

MOL for CFc000334042 (2-Hydroxy-4-methoxybenzaldehyde)

3D MOL for CFc000334042 (2-Hydroxy-4-methoxybenzaldehyde)

3D SDF for CFc000334042 (2-Hydroxy-4-methoxybenzaldehyde)

3D-SDF for CFc000334042 (2-Hydroxy-4-methoxybenzaldehyde)

PDB for CFc000334042 (2-Hydroxy-4-methoxybenzaldehyde)

3D PDB for CFc000334042 (2-Hydroxy-4-methoxybenzaldehyde)

SMILES for CFc000334042 (2-Hydroxy-4-methoxybenzaldehyde)

INCHI for CFc000334042 (2-Hydroxy-4-methoxybenzaldehyde)

Structure for CFc000334042 (2-Hydroxy-4-methoxybenzaldehyde)

3D Structure for CFc000334042 (2-Hydroxy-4-methoxybenzaldehyde)