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1-Tridecanol
CAS: 112-70-9 | C13H28O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-70-9
Molecular Formula:
C13H28O
Molecular Mass:
200.37 g/mol
Names and Synonyms:
1-Tridecanol
1-Tridecanol
Tridecyl alcohol
n-Tridecyl alcohol
n-Tridecanol
n-Tridecan-1-ol
NSC 5252
Identifiers:
SMILES:
CCCCCCCCCCCCCO
InChI:
InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
Key Properties
Boiling Point
152 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
32.5 °C
CAS Common Chemistry
Density
0.82 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 | 200.37 g/mol | CAS Common Chemistry |
| 200.36599999999996 g/mol | RDKit | |
| 200.214015516 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8223 g/cm3 @ Temp: 31 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Tridecanol | CAS Common Chemistry |
| Boiling Point | 152 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFRVVPUIAFSTFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32.5 °C | CAS Common Chemistry |
| Name | 1-Tridecanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.289700000000004 | RDKit |
| Molar Refractivity | 63.54680000000006 | RDKit |
