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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 Weight:
113.20400000000001 g/mol
Names and Synonyms:
3-Methylcyclohexanamine
3-Methylcyclohexan-1-amine
3-Methylcyclohexylamine
1,3-Aminomethylcyclohexane
m-Methylcyclohexylamine
3-Methylcyclohexanamine
Cyclohexylamine, 3-methyl-
Cyclohexanamine, 3-methyl-
Identifiers:
SMILES:
CC1CCCC(N)C1
InChI:
InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.20400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.12044947999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5238 | RDKit |
| molecular_mass | 113.20 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| cas-boiling-point | 152-153 °C @ Press: 752 Torr None | Legacy Database |
| cas-canonical-smile | NC1CCCC(C)C1 None | Legacy Database |
| cas-density | 0.8562 g/cm3 @ Temp: 19 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JYDYHSHPBDZRPU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 74-75 °C None | Legacy Database |
| cas-name | 3-Methylcyclohexanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.607399999999984 | RDKit |
