Back to Search
4-(1,1-Dimethylpropyl)Cyclohexanol
CAS: 5349-51-9 | C11H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5349-51-9
Molecular Formula:
C11H22O
Molecular Mass:
170.30 g/mol
Names and Synonyms:
4-(1,1-Dimethylpropyl)Cyclohexanol
Cyclohexanol, 4-(1,1-dimethylpropyl)-
Cyclohexanol, 4-tert-pentyl-
4-(1,1-Dimethylpropyl)cyclohexanol
NSC 1246
NSC 21165
4-tert-Amylcyclohexanol
4-(tert-Pentyl)cyclohexan-1-ol
Identifiers:
SMILES:
CCC(C)(C)C1CCC(O)CC1
InChI:
InChI=1S/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3
Key Properties
Boiling Point
154-155 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
24-25 °C
CAS Common Chemistry
Density
0.90 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 | 170.30 g/mol | CAS Common Chemistry |
| 170.29599999999996 g/mol | RDKit | |
| 170.167065324 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9034 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 154-155 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1CCC(CC1)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VDQZABQVXYELSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24-25 °C | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylpropyl)cyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.973700000000002 | RDKit |
| Molar Refractivity | 52.036800000000035 | RDKit |
