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2,6-Dimethyl-2-Heptanol
CAS: 13254-34-7 | C9H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13254-34-7
Molecular Formula:
C9H20O
Molecular Weight:
144.258 g/mol
Names and Synonyms:
2,6-Dimethyl-2-Heptanol
2-Heptanol, 2,6-dimethyl-
2,6-Dimethyl-2-heptanol
Freesiol
Dimetol
2,6-Dimethyl-heptane-2-ol
Identifiers:
SMILES:
CC(C)CCCC(C)(C)O
InChI:
InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.258 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 | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.583600000000001 | RDKit |
| molecular_mass | 144.26 g/mol | Legacy Database |
| cas-boiling-point | 173 °C None | Legacy Database |
| cas-canonical-smile | OC(C)(C)CCCC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HGDVHRITTGWMJK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,6-Dimethyl-2-heptanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.98680000000002 | RDKit |
