Back to Search
1,2-Tetradecanediol
CAS: 21129-09-9 | C14H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21129-09-9
Molecular Formula:
C14H30O2
Molecular Mass:
230.39 g/mol
Names and Synonyms:
1,2-Tetradecanediol
1,2-Tetradecanediol
1,2-Tetradecylene glycol
n-Tetradecane-1,2-diol
NSC 71507
1,2-Dihydroxytetradecane
Identifiers:
SMILES:
CCCCCCCCCCCCC(O)CO
InChI:
InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15/h14-16H,2-13H2,1H3
Key Properties
Boiling Point
152-154 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
68-68.5 °C
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 | 230.39 g/mol | CAS Common Chemistry |
| 230.39199999999997 g/mol | RDKit | |
| 230.2245802 g/mol | RDKit | |
| Boiling Point | 152-154 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(O)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15/h14-16H,2-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWANEFRJKWXRSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-68.5 °C | CAS Common Chemistry |
| Name | 1,2-Tetradecanediol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.650600000000002 | RDKit |
| Molar Refractivity | 69.55360000000005 | RDKit |
