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3-Nonanol
CAS: 624-51-1 | C9H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-51-1
Molecular Formula:
C9H20O
Molecular Weight:
144.25799999999998 g/mol
Names and Synonyms:
3-Nonanol
3-Nonanol
Nonanol-3
dl-Nonan-3-ol
(±)-3-Nonanol
Identifiers:
SMILES:
CCCCCCC(O)CC
InChI:
InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.26 g/mol | Legacy Database |
| cas-boiling-point | 96-98 °C @ Press: 19 Torr None | Legacy Database |
| cas-canonical-smile | OC(CC)CCCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GYSCXPVAKHVAAY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 22-23 °C None | Legacy Database |
| cas-name | 3-Nonanol None | Legacy Database |
| LogP | 2.7277000000000013 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.25799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.15141526 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.05680000000002 | RDKit |
