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1,14-Tetradecanediol
CAS: 19812-64-7 | C14H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19812-64-7
Molecular Formula:
C14H30O2
Molecular Mass:
230.39 g/mol
Names and Synonyms:
1,14-Tetradecanediol
1,14-Tetradecanediol
1,14-Dihydroxytetradecane
Identifiers:
SMILES:
OCCCCCCCCCCCCCCO
InChI:
InChI=1S/C14H30O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h15-16H,1-14H2
Key Properties
Melting Point
85.8 °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 |
| 230.39199999999994 g/mol | RDKit | |
| 230.2245802 g/mol | RDKit | |
| Canonical SMILES | OCCCCCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C14H30O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h15-16H,1-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XLKZJJVNBQCVIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85.8 °C | CAS Common Chemistry |
| Name | 1,14-Tetradecanediol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.6522000000000037 | RDKit |
| Molar Refractivity | 69.57560000000005 | RDKit |
