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Molecule
Tridecylic Acid
CAS: 638-53-9 · C13H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 638-53-9
- Molecular Formula
- C13H26O2
- Molecular Mass
- 214.35 g/mol
Identifiers
CAS Registry Number
638-53-9
SMILES
CCCCCCCCCCCCC(=O)O
InChI Key
SZHOJFHSIKHZHA-UHFFFAOYSA-N
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)
Names and Synonyms
- Tridecylic Acid Common Name
- Tridecanoic acid Synonym
- n-Tridecoic acid Synonym
- Tridecylic acid Synonym
- n-Tridecanoic acid Synonym
- NSC 25955 Synonym
- NSC 69131 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.35 g/mol | CAS Common Chemistry |
| 214.34899999999996 g/mol | RDKit | |
| 214.349 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9582 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tridecylic_acid | CAS Common Chemistry |
| Boiling Point | 312.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCC | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=SZHOJFHSIKHZHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.5 °C | CAS Common Chemistry |
| Name | Tridecanoic acid | CAS Common Chemistry |
| Tridecylic acid | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.382000000000003 | RDKit |
| 4.382 | RDKit | |
| 4.44 | chempirical lib | |
| Molar Refractivity | 64.09680000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 214.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 214.35 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H26O2.
