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3-Methylcyclohexanol
CAS: 591-23-1 | C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-23-1
Molecular Formula:
C7H14O
Molecular Mass:
114.19 g/mol
Names and Synonyms:
3-Methylcyclohexanol
Cyclohexanol, 3-methyl-
3-Methylcyclohexanol
3-Methyl-1-cyclohexanol
NSC 123022
Identifiers:
SMILES:
CC1CCCC(O)C1
InChI:
InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3
Key Properties
Boiling Point
174 °C
CAS Common Chemistry
Melting Point
36-37 °C
CAS Common Chemistry
Density
0.92 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 | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999999 g/mol | RDKit | |
| 114.104465068 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CCCC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTSABYAWKQAHBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36-37 °C | CAS Common Chemistry |
| Name | 3-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 | 1.5574 | RDKit |
| Molar Refractivity | 33.63879999999999 | RDKit |
