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4-Isopropylcyclohexanol
CAS: 4621-04-9 | C9H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4621-04-9
Molecular Formula:
C9H18O
Molecular Weight:
142.24199999999996 g/mol
Names and Synonyms:
4-Isopropylcyclohexanol
Apo patchone
Folrosia
NSC 21123
p-Isopropylcyclohexanol
4-Isopropylcyclohexanol
4-(1-Methylethyl)cyclohexanol
Cyclohexanol, 4-isopropyl-
Cyclohexanol, 4-(1-methylethyl)-
Identifiers:
SMILES:
CC(C)C1CCC(O)CC1
InChI:
InChI=1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.24199999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.135765196 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 | 1 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 | 2.1935000000000002 | RDKit |
| molecular_mass | 142.24 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 102-106 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | OC1CCC(CC1)C(C)C None | Legacy Database |
| cas-density | 0.9209 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DKKRDMLKVSKFMJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Isopropylcyclohexanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.80280000000001 | RDKit |
