Pyridoxal
A pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. — ChEBI
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Identity & molecular properties
Source-linked values| CAS number | 66-72-8 | ChEBI ↗ |
| Molecular formula | C8H9NO3 | ChEBI ↗ |
| Molar mass | 167.164 g/mol | ChEBI ↗ |
| Monoisotopic mass | 167.05824 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:17310 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 167.16 g/mol | PubChem ↗ |
| Exact mass | 167.058243149 Da | PubChem ↗ |
| Computed XLogP | 0 | PubChem ↗ |
| Topological polar surface area (Ų) | 70.4 | PubChem ↗ |
| H-bond donors | 2 | PubChem ↗ |
| H-bond acceptors | 4 | PubChem ↗ |
| Rotatable bonds | 2 | PubChem ↗ |
PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.
Names & structural identifiers
Copy any identifierpyridoxal3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehydeRADKZDMFGJYCBB-UHFFFAOYSA-N[H]C(=O)c1c(CO)cnc(C)c1OInChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3Names & synonyms
Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.
Classification & relationships
ChEBI ontologyRoles recorded in ChEBI
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 massUses 167.164 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.
Elemental composition
Theoretical mass fractionsCONHCalculated 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 associationsSources & record history
Checked 27 Sep 2026Release 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.