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2,2-Dimethyl-3-Hexanol
CAS: 4209-90-9 | C8H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4209-90-9
Molecular Formula:
C8H18O
Molecular Mass:
130.23 g/mol
Names and Synonyms:
2,2-Dimethyl-3-Hexanol
3-Hexanol, 2,2-dimethyl-
2,2-Dimethyl-3-hexanol
Propyl-tert-butylcarbinol
NSC 95419
tert-Butyl propyl carbinol
Identifiers:
SMILES:
CCCC(O)C(C)(C)C
InChI:
InChI=1S/C8H18O/c1-5-6-7(9)8(2,3)4/h7,9H,5-6H2,1-4H3
Key Properties
Boiling Point
156 °C
CAS Common Chemistry
Density
0.92 g/cm³
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 | 130.23 g/mol | CAS Common Chemistry |
| 130.23099999999997 g/mol | RDKit | |
| 130.135765196 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.920 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 156 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CCC)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O/c1-5-6-7(9)8(2,3)4/h7,9H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFHLGQKVKALLMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethyl-3-hexanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.1935000000000002 | RDKit |
| Molar Refractivity | 40.369800000000005 | RDKit |
