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Cis-2-Methylcyclohexanol
CAS: 7443-70-1 | C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7443-70-1
Molecular Formula:
C7H14O
Molecular Mass:
114.19 g/mol
Names and Synonyms:
Cis-2-Methylcyclohexanol
Cyclohexanol, 2-methyl-, (1R,2S)-rel-
Cyclohexanol, 2-methyl-, cis-
rel-(1R,2S)-2-Methylcyclohexanol
cis-2-Methylcyclohexanol
cis-2-Methyl-1-cyclohexanol
(±)-cis-2-Methylcyclohexanol
NSC 100902
rel-(1R,2S)-2-Methylcyclohexanol
Identifiers:
SMILES:
C[C@H]1CCCC[C@H]1O
InChI:
InChI=1/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7+/s2
Key Properties
Boiling Point
165 °C
CAS Common Chemistry
Melting Point
7 °C
CAS Common Chemistry
Density
0.93 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 | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9280 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 165 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CCCCC1C | CAS Common Chemistry |
| InChI | InChI=1/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=NDVWOBYBJYUSMF-JHPDDGAFNA-N | CAS Common Chemistry |
| Melting Point | 7 °C | CAS Common Chemistry |
| Name | cis-2-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 |
