Cerotic acid
Athanor · official
C26H52O2 · 396.7 g/mol
IUPAC name: hexacosanoic acid
Also called hexacosanoic acid, C26:0
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- hexacosanoic acid
- Synonyms
- hexacosanoic acid, C26:0, HEXACOSANOIC ACID
+ 36 more
Ceratinic acid, Ceric acid, Cerinic acid, n-Hexacosanoic acid, Cerylic acid, Cerotinic acid, D42CQN6P36, NSC-4205, DTXSID7075050, CHEBI:31009, RefChem:785921, Very Long Chain Fatty Acid, C26:0 (VLCFA), DTXCID2040862, CHEBI:27283, 208-040-2, Hexacosanic acid, cerinate, MFCD00002811, hexaeicosanoic acid, EINECS 208-040-2, FA 26:0, hexacosanoate (n-C26:0), NSC4205, FA(26:0), HY-113301, Hexacosanoic--d4 Acid, F16302, 7PO, HEXACOSANOICACID, UNII-D42CQN6P36, Hexacosansaeure, hexacosoic acid, NSC 4205, Ceratinic acid; Ceric acid, Cerotic acid (6CI,7CI)
- Molecular formula
- C26H52O2
- Empirical formula
- C13H26O
- Molecular weight
- 396.7 g/mol
- Exact mass
- 396.39673
- CAS number
- 506-46-7
- PubChem CID
- 10469
- Canonical SMILES
- CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
- Isomeric SMILES
- CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
- InChI
- InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)
- InChIKey
- XMHIUKTWLZUKEX-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 28
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.96
- H-bond donors
- 1
- H-bond acceptors
- 1 computed here · PubChem 2
- Rotatable bonds
- 24
- TPSA (Ų)
- 37.3
- Formal charge
- 0
- XLogP3
- 11.8 PubChem
- Complexity
- 301 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
- C78.72%
- H13.21%
- O8.07%
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
- 9.45 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -6.67 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.68 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 396.7
- log P ≤ 5 (Crippen): 9.45
- 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
Warning
Most widely reported: 3 company reports to ECHA. Source [1].
- Harmful or irritant
- H315Causes skin irritation (33.3% of reports)
- H319Causes serious eye irritation (33.3% of reports)
- H335May cause respiratory irritation (33.3% 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)
- [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
- [1] European Chemicals Agency (ECHA) · 3 reports · WarningH315, H319, H335
Safety data sheets on the supplier’s page: Sigma-Aldrich, Debye Scientific Co., Ltd, LGC Standards.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · CDCl3) · Human Metabolome Database (HMDB) (JEOL · 90 MHz · CDCl3) · SpectraBase (BRUKER AC-300)
- 13C NMRHuman Metabolome Database (HMDB) (Varian · 25.16 MHz · CDCl3) · SpectraBase
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · CDCl3)
- GC-MSHuman Metabolome Database (HMDB) (GC-MS) · Human Metabolome Database (HMDB) (GC-MS) · Human Metabolome Database (HMDB) (GC-EI-TOF · positive) · MassBank of North America (MoNA) (Leco Pegasus IV · GC-EI-TOF · positive) · MassBank of North America (MoNA) (GC-MS) · NIST Mass Spectrometry Data Center
- MS-MSHuman Metabolome Database (HMDB) (n/a · negative)
- LC-MSMassBank of North America (MoNA) (Quattro_QQQ · positive) · MassBank of North America (MoNA) (Quattro_QQQ · positive) · MassBank of North America (MoNA) (Quattro_QQQ · positive) · SpectraBase
- Other MSMassBank of North America (MoNA) (negative)
- ATR-IRSpectraBase
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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [5]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.