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Behenic acid

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C22H44O2 · 340.6 g/mol

IUPAC name: docosanoic acid

Also called docosanoic acid, C22:0, behenate

Lipids
Open in Athanor
The structure of Behenic acid
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
docosanoic acid
Synonyms
docosanoic acid, C22:0, behenate
+ 37 more

Docosanoic acid, N-DOCOSANOIC ACID, 1-Docosanoic acid, Hydrofol Acid 560, Hydrofol 2022-55, Glycon B-70, Docosoic acid, Edenor C 22-85R, Hystrene 5522, Hystrene 9022, Glycon B 70, Prifrac 2989, CRODACID B, H390488X0A, DTXSID3026930, CHEBI:28941, ORISTAR BA, NSC-32364, EXL-5, PRIFRAC 2987, NAA 22S, NAA 222S, NSC32364, fatty acid 22:0, RefChem:29729, DTXCID306930, 204-010-8, Dokosansaeure, n-Docosanoate, HSDB 5578, Behenic acid, 99%, MFCD00002807, FA 22:0, CH3-[CH2]20-COOH, BehensI<<ure, D0963, Docosanoic acid (Chunks or pellets or flakes)

Molecular formula
C22H44O2
Empirical formula
C11H22O
Molecular weight
340.6 g/mol
Exact mass
340.33413
CAS number
112-85-6
PubChem CID
8215
Canonical SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O
Isomeric SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
InChIKey
UKMSUNONTOPOIO-UHFFFAOYSA-N
Molfile

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

Physical properties

Appearance
Needles[2]
2 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–Other Solid; Large Crystals; Liquid; Other Solid; Liquid[1] EPA Chemical Data Reporting (CDR)
–shownNeedles[2] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 2534
Solubility in water
In water, 160 mg/L, temp not specified[2]
2 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–Slightly soluble in water, ethanol, ethyl ether[2] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 2534
–shownIn water, 160 mg/L, temp not specified[2] Hazardous Substances Data Bank (HSDB)cites OECD; Environment Directorate. OECD Guideline Test. Screening Information Data Set ... for Docosanoic acid (CAS-No. 112-85-6).13-May-2004. Available from, as of Feb 27, 2008: https://www.oecd.org/findDocument/0,3354,en_2649_34379_1_119666_1_50_1,00.html

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
24
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.95
H-bond donors
1
H-bond acceptors
1 computed here · PubChem 2
Rotatable bonds
20
TPSA (Ų)
37.3
Formal charge
0
XLogP3
9.6 PubChem
Complexity
250 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

  • C77.58%
  • H13.02%
  • O9.39%

Isotope pattern

100%340.33424%341.3373.3%342.341343.344

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
7.89 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-5.6 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.66 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 340.59
  • log P ≤ 5 (Crippen): 7.89
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 1

Breaks 1 of the 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

This chemical does not meet GHS hazard criteria for 97.4% (185 of 190) of all reports.[3]

Safety data sheets on the supplier’s page: ChemFaces, Glentham Life Sciences Ltd., Ambeed.

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. [1]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
  2. [2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  3. [3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  4. [4]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  8. [8]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  9. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  10. ·Literature on PubChem

Data last updated 2026-10-14.