Paraformaldehyde repeating unit

Athanor · official

CH₄O₂ · 48.041 g/mol

IUPAC name: methanediol

Also called PFA, 4% paraformaldehyde, formaldehyde polymer, fixative

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name: methanediol
Synonyms: PFA, 4% paraformaldehyde, formaldehyde polymer
+ 32 more
fixative, Methanediol, Methylene glycol, dihydroxymethane, CHEBI:48397, DTXSID50196801, 6Z20YM9257, RefChem:156911, DTXCID50119292, 207-339-5, formaldehyde hydrate, Methandiol, Methanediol-, UNII-6Z20YM9257, EINECS 207-339-5, Paraformaldehyde, powder, SCHEMBL4597, UNII-T0H3L6C7I5, SCHEMBL15938, SCHEMBL28460, SCHEMBL125283, SCHEMBL444487, SCHEMBL2473800, SCHEMBL7597667, T0H3L6C7I5, SCHEMBL30814232, SCHEMBL31478808, NS00080778, Aldacide; Flo-Mor; Granuform; Paraform; TransFix, F543822, Q332879, Q2365760
Molecular formula: CH₄O₂
Empirical formula: CH₄O₂
Molecular weight: 48.041 g/mol
Exact mass: 48.02113
CAS number: 30525-89-4
PubChem CID: 79015
Canonical SMILES: C(O)O
Isomeric SMILES: C(O)O
InChI: InChI=1S/CH4O2/c2-1-3/h2-3H,1H2
InChIKey: CKFGINPQOCXMAZ-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 3
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 1
H-bond donors: 2
H-bond acceptors: 2
Rotatable bonds: 0
TPSA (Å²): 40.5
Formal charge: 0
XLogP3: -1 PubChem
Complexity: 2 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C2 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C25.00%
H8.39%
O66.61%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: -1.07 Crippen (Wildman and Crippen 1999)
log S (water solubility): 0.54 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.45 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 48.04
log P ≤ 5 (Crippen): -1.07
H-bond donors ≤ 5: 2
H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: BenchChem, LGC Standards, RR Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.