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Molecule
1,14-Tetradecanediol
CAS: 19812-64-7 · C14H30O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19812-64-7
- Molecular Formula
- C14H30O2
- Molecular Mass
- 230.39 g/mol
Identifiers
CAS Registry Number
19812-64-7
SMILES
OCCCCCCCCCCCCCCO
InChI Key
XLKZJJVNBQCVIX-UHFFFAOYSA-N
InChI
InChI=1S/C14H30O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h15-16H,1-14H2
Names and Synonyms
- 1,14-Tetradecanediol Systematic Name
- 1,14-Tetradecanediol Synonym
- 1,14-Dihydroxytetradecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.39 g/mol | CAS Common Chemistry |
| 230.39199999999994 g/mol | RDKit | |
| 230.392 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 |
| 3.6522 | RDKit | |
| Molar Refractivity | 69.57560000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 230.2245802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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.
