3,4-Dihydroxybenzaldehyde

CAS 139-85-5 · C₇H₆O₃ · MW 138.12 g/mol

Full record: 3,4-Dihydroxybenzaldehyde — Safety Data Sheet →

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3,4-Dihydroxybenzaldehyde (CAS 139-85-5), C7H6O3 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL preview

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3,4-Dihydroxybenzaldehyde (CAS 139-85-5), C7H6O3 - 3D ball-and-stick molecular model, MolGod STL preview

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About 3,4-Dihydroxybenzaldehyde

3,4-Dihydroxybenzaldehyde is a chemical compound registered under number CAS 139-85-5, with the molecular formula C₇H₆O₃, and a molar mass of 138.12 g/mol.

The molecule contains 16 atoms connected by 16 chemical bonds. The full systematic IUPAC name of this compound is 3,4-dihydroxybenzaldehyde. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 1.3 (positive value, a lipophilic compound), polar surface area PSA = 57.5 Å², 2 donors and 3 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties

Molecular formula	C₇H₆O₃
Molar mass	138.12 g/mol
IUPAC	3,4-dihydroxybenzaldehyde
SMILES	`C1=CC(=C(C=C1C=O)O)O`
InChIKey	`IBGBGRVKPALMCQ-UHFFFAOYSA-N`
logP (XLogP3)	1.3
PSA	57.5 Å²
HBD / HBA	2 / 3
PubChem CID	CID 8768 ↗

GHS safety

Signal word: Warning

GHS07

GHS07

H315 — Causes skin irritation

H319 — Causes serious eye irritation

H335 — May cause respiratory irritation

Scientific literature

Related literature

2 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

📈 Publication timeline (number of articles: 2)

Bar height = number of articles in a given year. Hover over a bar to see details.

[Quality control mechanism of mitochondria by 3,4-dihydroxybenzaldehyde through OGT-PINK1 pathway].

Luo Y, Chen P, Yang LP et al. (2023) · Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica

$ PaywallDOI ↗PubMed ↗

Inhibition of tyrosinase by protocatechuic aldehyde.

No JK, Kim MS, Kim YJ et al. (2004) · The American journal of Chinese medicine

$ PaywallDOI ↗PubMed ↗

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms

3,4-Dihydroxybenzaldehyde · Protocatechualdehyde · 139-85-5 · PROTOCATECHUIC ALDEHYDE · Rancinamycin IV · 4-Formyl-1,2-dihydroxybenzene · 3,4-Dihydroxybenzenecarbonal · 4PVP2HCH4T · CHEBI:50205 · NSC-22961 · GM-W03 · RefChem:45419 · DTXCID1034507 · O HUI WHITE EXTREME CELLIGHT · 205-377-7

Data sources

📊 PubChem CID 8768 — NIH
🔬 NIST WebBook — spectroscopy
💊 ChEMBL — bioactivity

Related molecules

Vanillin (CAS 121-33-5) CAS 121-33-5 · C8H8O3 Similar structure · Tanimoto 0.57 4-Hydroxybenzaldehyde CAS 123-08-0 · C7H6O2 Similar structure · Tanimoto 0.52 Benzaldehyde CAS 100-52-7 · C7H6O Similar structure · Tanimoto 0.38 3,5-Difluorobenzaldehyde CAS 32085-88-4 · C7H4F2O Similar structure · Tanimoto 0.35 4-(Piperidin-1-yl)benzaldehyde CAS 10338-57-5 · C12H15NO Shared hazard H315 Dopamine (CAS 51-61-6) CAS 51-61-6 · C8H11NO2 Similar structure · Tanimoto 0.33

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COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.

Model: 3,4-Dihydroxybenzaldehyde · 139-85-5
InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N
License: CC BY-SA 4.0 International
Attribution: MolGod Scientific — 3,4-Dihydroxybenzaldehyde (CAS 139-85-5)
License & provenance record: 3,4-Dihydroxybenzaldehyde (CAS 139-85-5) →
MolGod molecule record: 3,4-Dihydroxybenzaldehyde →
Source data: PubChem CID 8768 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): b1da29bc1471bbab400bd54a0482d91529396ea08e80517d88923f50e4510f1f
MD5 (STL): a1e6ed977d917bfd0c4b5af6699e5454
MolGod Identification Number: MG_877-941-214-93
Transformation: MolGod Scientific ball-and-stick mesh
Changes: Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons: not published yet

📄 Download 3D model: 3,4-Dihydroxybenzaldehyde, C₇H₆O₃, CAS 139-85-5 · NORMAL · 344 KB 📄 Download 3D model: 3,4-Dihydroxybenzaldehyde, C₇H₆O₃, CAS 139-85-5 · ENGRAVED (C, H, O) · 11 MB

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