Tridecanoic acid
Athanor · official
C13H26O2 · 214.34 g/mol
Also called tridecylic acid, C13:0
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- tridecanoic acid
- Synonyms
- tridecylic acid, C13:0, n-Tridecanoic acid
+ 37 more
Tridecylic acid, n-Tridecoic acid, Tridecanoicacid, MFCD00002741, NSC 25955, NSC 69131, BRN 0508317, DTXSID4021684, NSC-69131, FA 13:0, NCIOpen2_003250, CHEBI:45919, 19936LIY2V, HY-Y1718, NSC69131, BDBM50511038, NSC-25955, Tridecanoic acid, technical grade, 90%, AS-56729, H10745, Tridecanoic acid, >=98%, Q419857, WLN: QV12, NSC 69131; Tridecylic acid; n-Tridecanoic acid; n-Tridecoic acid, EINECS 211-341-1, Tridecanoic, Tridecylate, n-Tridecanoate, UNII-19936LIY2V, n-Tridecoate, N-Tridecoicacid, AI3-04166, AMY5937, tridecansäure, dodecylcarboxylic acid, Tridecanoic acid, 98%, (S)-2-Aminotridecanoate
- Molecular formula
- C13H26O2
- Empirical formula
- C13H26O2
- Molecular weight
- 214.34 g/mol
- Exact mass
- 214.19328
- CAS number
- 638-53-9
- PubChem CID
- 12530
- Canonical SMILES
- CCCCCCCCCCCCC(=O)O
- Isomeric SMILES
- CCCCCCCCCCCCC(=O)O
- InChI
- InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
- InChIKey
- SZHOJFHSIKHZHA-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 15
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.92
- H-bond donors
- 1
- H-bond acceptors
- 1 computed here · PubChem 2
- Rotatable bonds
- 11
- TPSA (Ų)
- 37.3
- Formal charge
- 0
- XLogP3
- 4.7 PubChem
- Complexity
- 143 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
- C72.85%
- H12.23%
- O14.93%
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
- 4.38 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -3.2 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.61 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 214.35
- log P ≤ 5 (Crippen): 4.38
- H-bond donors ≤ 5: 1
- H-bond acceptors ≤ 10: 1
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: 159 company reports to ECHA. Source [1].
- Harmful or irritant
- H315Causes skin irritation (98.7% of reports)
- H319Causes serious eye irritation (98.7% of reports)
- H335May cause respiratory irritation (98.1% 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 1.3% (2 of 159) of reports.
- [1] European Chemicals Agency (ECHA) · 159 reports · WarningH315, H319, H335
Safety data sheets on the supplier’s page: AppChem, LGC Standards, Biosynth.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRHuman Metabolome Database (HMDB) (Varian · 600 MHz · Water) · Human Metabolome Database (HMDB) (JEOL · 90 MHz · CDCl3) · SpectraBase
- 13C NMRHuman Metabolome Database (HMDB) (Varian · 25.16 MHz · CDCl3) · SpectraBase
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · CDCl3)
- GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase
- MS-MSHuman Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · N/A) · Human Metabolome Database (HMDB) (Quattro_QQQ · N/A)
- LC-MSMassBank Europe (Bruker impact HD · LC-ESI-QTOF · NEGATIVE) · MassBank Europe (Bruker impact HD · LC-ESI-QTOF · NEGATIVE) · MassBank Europe (Bruker impact HD · LC-ESI-QTOF · NEGATIVE) · MassBank of North America (MoNA) (Thermo Q Exactive HF · LC-ESI-QFT · negative) · MassBank of North America (MoNA) (Thermo Q Exactive HF · LC-ESI-QFT · positive) · MassBank of North America (MoNA) (Agilent qTOF 6545 · LC-ESI-QTOF · negative)
- Other MSMassBank of North America (MoNA) (negative)
- FTIRSpectraBase (CAPILLARY CELL: MELT)
- ATR-IRSpectraBase
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
- RamanSpectraBase
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]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [6]MassBank of North America (MoNA) · CC BY 4.0 · 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.