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Α-Propylcyclohexanemethanol
CAS: 4352-42-5 | C10H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4352-42-5
Molecular Formula:
C10H20O
Molecular Mass:
156.27 g/mol
Names and Synonyms:
Α-Propylcyclohexanemethanol
Cyclohexanemethanol, α-propyl-
α-Propylcyclohexanemethanol
1-Butanol, 1-cyclohexyl-
1-Cyclohexyl-1-butanol
Identifiers:
SMILES:
CCCC(O)C1CCCCC1
InChI:
InChI=1S/C10H20O/c1-2-6-10(11)9-7-4-3-5-8-9/h9-11H,2-8H2,1H3
Key Properties
Boiling Point
112 °C @ Press: 14 Torr
CAS Common Chemistry
Density
0.91 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 | 156.27 g/mol | CAS Common Chemistry |
| 156.26899999999995 g/mol | RDKit | |
| 156.15141526 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.905 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 112 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(CCC)C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O/c1-2-6-10(11)9-7-4-3-5-8-9/h9-11H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTUCYAOJXPTLHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Propylcyclohexanemethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.7277000000000013 | RDKit |
| Molar Refractivity | 47.489800000000024 | RDKit |
