Chemical substance record

Isovanillin

621-59-0C₈H₈O₃152.149 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A member of the class of benzaldehydes that is 4-methoxybenzaldehyde substituted by a hydroxy group at position 3. It is an inhibitor of aldehyde oxidase. — ChEBI

Safety references

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Identity & molecular properties

Source-linked values

CAS number	621-59-0	ChEBI ↗
Molecular formula	C₈H₈O₃	ChEBI ↗
Molar mass	152.149 g/mol	ChEBI ↗
Monoisotopic mass	152.04734 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:193161	ChEBI ↗

Names & structural identifiers

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Source preferred name

isovanillin

IUPAC name

3-hydroxy-4-methoxybenzaldehyde

InChIKey

JVTZFYYHCGSXJV-UHFFFAOYSA-N

SMILES

[H]C(=O)c1ccc(OC)c(O)c1

InChI

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

Names & synonyms

3-hydroxy-4-methoxybenzaldehyde

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

benzaldehydesChEBI parent class · 22698 ↗monomethoxybenzeneChEBI parent class · 25235 ↗phenolsChEBI parent class · 33853 ↗

ether aldehyde phenols organic molecular entity

Roles recorded in ChEBI

HIV protease inhibitorantifungal agentantidiarrhoeal drugEC 1.2.3.1 (aldehyde oxidase) inhibitoranimal metaboliteplant metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.0065725 mol

Uses 152.149 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 8 atoms

63.15%

O

Oxygen · 3 atoms

31.55%

H

Hydrogen · 8 atoms

5.30%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

The metabolism of vanillin and isovanillin in the rat. ↗Xenobiotica; the fate of foreign compounds in biological systems · 1975 Jan · PMID 1154798

Antioxidant and free-radical scavenging activity of constituents of the leaves of Tachigalia paniculata. ↗Journal of natural products · 2002 Nov · PMID 12444671

EP0758639 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:193161

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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