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Molecule
1,2-Tetradecanediol
CAS: 21129-09-9 · C14H30O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21129-09-9
- Molecular Formula
- C14H30O2
- Molecular Mass
- 230.39 g/mol
Identifiers
CAS Registry Number
21129-09-9
SMILES
CCCCCCCCCCCCC(O)CO
InChI Key
DWANEFRJKWXRSG-UHFFFAOYSA-N
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
Names and Synonyms
- 1,2-Tetradecanediol Synonym
- 1,2-Tetradecanediol Synonym
- 1,2-Tetradecylene glycol Synonym
- n-Tetradecane-1,2-diol Synonym
- NSC 71507 Synonym
- 1,2-Dihydroxytetradecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.39 g/mol | CAS Common Chemistry |
| 230.39199999999997 g/mol | RDKit | |
| 230.392 g/mol | RDKit | |
| 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 |
| 3.6506 | RDKit | |
| Molar Refractivity | 69.55360000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 230.2245802 g/mol | RDKit |
| Boiling Point | 152-154 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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.
External Resources
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MW = 230.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H30O2.
