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3-Methylcyclohexanamine
CAS: 6850-35-7 | C7H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6850-35-7
Molecular Formula:
C7H15N
Molecular Mass:
113.20 g/mol
Names and Synonyms:
3-Methylcyclohexanamine
Cyclohexanamine, 3-methyl-
Cyclohexylamine, 3-methyl-
3-Methylcyclohexanamine
m-Methylcyclohexylamine
1,3-Aminomethylcyclohexane
3-Methylcyclohexylamine
3-Methylcyclohexan-1-amine
Identifiers:
SMILES:
CC1CCCC(N)C1
InChI:
InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3
Key Properties
Boiling Point
152-153 °C @ Press: 752 Torr
CAS Common Chemistry
Melting Point
74-75 °C
CAS Common Chemistry
Density
0.86 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 | 113.20 g/mol | CAS Common Chemistry |
| 113.20400000000001 g/mol | RDKit | |
| 113.12044947999999 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8562 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 152-153 °C @ Press: 752 Torr | CAS Common Chemistry |
| Canonical SMILES | NC1CCCC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYDYHSHPBDZRPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C | CAS Common Chemistry |
| Name | 3-Methylcyclohexanamine | 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 | 26.02 Ų | RDKit |
| LogP | 1.5238 | RDKit |
| Molar Refractivity | 35.607399999999984 | RDKit |
