Dihydroxyacetone (C3H6O3): structure, properties and hazards

Names and identifiers

IUPAC name: 1,3-dihydroxypropan-2-one
Synonyms: DHA, glycerone, self-tanner
+ 38 more
1,3-dihydroxypropan-2-one, 1,3-dihydroxyacetone, 1,3-Dihydroxypropan-2-one, Chromelin, 1,3-Dihydroxy-2-propanone, Oxantin, Triulose, Viticolor, Dihyxal, Oxatone, Soleal, Otan, 2-Propanone, 1,3-dihydroxy-, 1,3-Dihydroxypropanone, 1,3-Dihydroxydimethyl ketone, NSC-24343, Dihydroxyacetone (USP), Dihydroxyacetone [USP], FEMA NO. 4033, O10DDW6JOO, DTXSID0025072, CHEBI:16016, 1,3 Dihydroxy 2 Propanone, GZE Tanning Cream, Dihydroxyacetone 10%, RefChem:5755, MELAO Body Tanning Oil, GlyTouCan:G69666WN, MELAO FACIAL TANNING SERUM, DTXCID701511902, G69666WN, 202-494-5, Ketochromin, MFCD00004670, Bis(hydroxymethyl) ketone, dihydroxy-acetone, EINECS 202-494-5, 2-Propanone, 1,3-dihydroxy
Molecular formula: C₃H₆O₃
Empirical formula: CH₂O
Molecular weight: 90.08 g/mol
Exact mass: 90.03169
CAS number: 96-26-4
PubChem CID: 670
Canonical SMILES: C(C(=O)CO)O
Isomeric SMILES: C(C(=O)CO)O
InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
InChIKey: RXKJFZQQPQGTFL-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless, crystalline solid[2]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Liquid [1] EPA Chemical Data Reporting (CDR)
–shown Colorless, crystalline solid [2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 431
Solubility in water: In water, 9.3 × 10⁵ mg/L at 25 dege C[2]
log P: log Kow = -1.95[2]
Vapor pressure: 4.35 × 10⁻⁵ mmHg at 25 °C[2]

Value	As written	Source
–	Liquid	[1] EPA Chemical Data Reporting (CDR)
–shown	Colorless, crystalline solid	[2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 431

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 6
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.67
H-bond donors: 2
H-bond acceptors: 3
Rotatable bonds: 2
TPSA (Å²): 57.5
Formal charge: 0
XLogP3: -1.4 PubChem
Complexity: 44 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C40.00%
H6.71%
O53.28%

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: -1.46 Crippen (Wildman and Crippen 1999)
log S (water solubility): 0.65 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.88 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 90.08
log P ≤ 5 (Crippen): -1.46
H-bond donors ≤ 5: 2
H-bond acceptors ≤ 10: 3

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

Warning

Most widely reported: 1,563 company reports to ECHA. Source [3].

Harmful or irritant

H315Causes skin irritation (86.9% of reports)
H319Causes serious eye irritation (87.1% of reports)
H335May cause respiratory irritation (86.7% of reports)

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)

[3] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 12.9% (201 of 1563) of reports.
[3] European Chemicals Agency (ECHA) · 1,563 reports · WarningH315, H319, H335

Safety data sheets on the supplier’s page: Clearsynth, 10X CHEM, 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]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[4]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[5]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[6]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[7]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[8]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[9]NIST Mass Spectrometry Data Center · 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.