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Molecule
1,9-Nonanediol
CAS: 3937-56-2 · C9H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3937-56-2
- Molecular Formula
- C9H20O2
- Molecular Mass
- 160.26 g/mol
Identifiers
CAS Registry Number
3937-56-2
SMILES
OCCCCCCCCCO
InChI Key
ALVZNPYWJMLXKV-UHFFFAOYSA-N
InChI
InChI=1S/C9H20O2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2
Names and Synonyms
- 1,9-Nonanediol Synonym
- 1,9-Nonanediol Synonym
- α,ω-Nonanediol Synonym
- 1,9-Dihydroxynonane Synonym
- NSC 5416 Synonym
- Nonamethylene glycol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.26 g/mol | CAS Common Chemistry |
| 160.257 g/mol | RDKit | |
| Canonical SMILES | OCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H20O2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ALVZNPYWJMLXKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.8 °C | CAS Common Chemistry |
| Name | 1,9-Nonanediol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.7017 | RDKit |
| Molar Refractivity | 46.49060000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 160.14632988 g/mol | RDKit |
| Boiling Point | 147-149 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 160.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20O2.
