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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
Names and Synonyms:
Tridecylic Acid
Tridecanoic acid
n-Tridecoic acid
Tridecylic acid
n-Tridecanoic acid
NSC 25955
NSC 69131
Identifiers:
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)
Key Properties
Boiling Point
312.4 °C
CAS Common Chemistry
Melting Point
44.5 °C
CAS Common Chemistry
Density
0.96 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.35 g/mol | CAS Common Chemistry |
| 214.34899999999996 g/mol | RDKit | |
| 214.193280072 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9582 g/cm3 @ Temp: 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 |
| Molar Refractivity | 64.09680000000006 | RDKit |
