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Molecule
Α-Propylcyclohexanemethanol
CAS: 4352-42-5 · C10H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4352-42-5
- Molecular Formula
- C10H20O
- Molecular Mass
- 156.27 g/mol
Identifiers
CAS Registry Number
4352-42-5
SMILES
CCCC(O)C1CCCCC1
InChI Key
MTUCYAOJXPTLHZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O/c1-2-6-10(11)9-7-4-3-5-8-9/h9-11H,2-8H2,1H3
Names and Synonyms
- Α-Propylcyclohexanemethanol Synonym
- Cyclohexanemethanol, α-propyl- Synonym
- α-Propylcyclohexanemethanol Synonym
- 1-Butanol, 1-cyclohexyl- Synonym
- 1-Cyclohexyl-1-butanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.27 g/mol | CAS Common Chemistry |
| 156.26899999999995 g/mol | RDKit | |
| 156.269 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.905 g/cm3 @ 17 °C | 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 |
| 2.7277 | RDKit | |
| Molar Refractivity | 47.489800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 156.15141526 g/mol | RDKit |
| Boiling Point | 112 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 156.27 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O.
