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Molecule
1-Methylcyclohexanol
CAS: 590-67-0 · C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 590-67-0
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
590-67-0
SMILES
CC1(O)CCCCC1
InChI Key
VTBOTOBFGSVRMA-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3
Names and Synonyms
- 1-Methylcyclohexanol Synonym
- Cyclohexanol, 1-methyl- Synonym
- 1-Methylcyclohexanol Synonym
- 1-Methyl-1-cyclohexanol Synonym
- 1-Hydroxy-1-methylcyclohexane Synonym
- 1-Methylcyclohexyl alcohol Synonym
- NSC 1247 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.18800000000002 g/mol | RDKit | |
| 114.188 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 155 °C | CAS Common Chemistry |
| Canonical SMILES | OC1(C)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTBOTOBFGSVRMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | 1-Methylcyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.7015 | RDKit |
| Molar Refractivity | 33.70879999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 114.19 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
