ContaminantDB: 4-Pyridinecarboxaldehyde

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2026-03-26 20:56:34 UTC

Update Date

2026-08-23 11:46:58 UTC

Accession Number

CHEM056444

Identification

Common Name

4-Pyridinecarboxaldehyde

Class

Small Molecule

Description

4-Pyridinecarboxaldehyde is an organic compound with the chemical formula C6H5N1O1 and an average molecular weight of 107.11 g/mol. 4-Pyridinecarboxaldehyde belongs to the pyridine carboxaldehydes, a subclass of pyridines and derivatives within the organic compounds. In terms of broader chemical classification, it is categorized under the superclass of organoheterocyclic compounds. The compound is found in or released from three recorded sources. These include electrical and electronic equipment, specifically hybrid capacitors, as well as household cleaning and consumer products. Within the latter category, it is associated with soap detergents and perfumes used within detergents and soaps.

Contaminant Sources

Not Available

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₅N₁O₁

Average Molecular Mass

107.112 g/mol

Monoisotopic Mass

107.037 g/mol

CAS Registry Number

872-85-5

IUPAC Name

pyridine-4-carbaldehyde

Traditional Name

4-formylpyridine

SMILES

O=CC1=CC=NC=C1

InChI Identifier

InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H

InChI Key

BGUWFUQJCDRPTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridine carboxaldehydes

Direct Parent

Pyridine carboxaldehydes

Alternative Parents

Substituents

4-pyridine carboxaldehyde
Aryl-aldehyde
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	203 g/L	ALOGPS
logP	0.16	ALOGPS
logP	0.47	ChemAxon
logS	0.28	ALOGPS
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.96 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	30.49 m³·mol⁻¹	ChemAxon
Polarizability	10.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7900000000-14b99209c5b6c4c8e1a1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-9500000000-8dd69c21501aacb44ee1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0560-9300000000-f679e3f5924b34166c50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-9000000000-811d5a16e5844fc326f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3900000000-7c10b5a5540d7743468d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-cf08a5d27f1bf0e02424	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1f77a193d84bfd18c0be	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

12816

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-Pyridinecarboxaldehyde (CHEM056444)

Structure for CHEM056444: 4-Pyridinecarboxaldehyde