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Trans-4-Methylcyclohexylamine
CAS: 2523-55-9 | C7H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2523-55-9
Molecular Formula:
C7H15N
Molecular Weight:
113.20400000000001 g/mol
Names and Synonyms:
Trans-4-Methylcyclohexylamine
trans-4-Methyl-1-cyclohexanamine
4-trans-Methylcyclohexylamine
trans-1-Amino-4-methylcyclohexane
trans-4-Methyl-1-cyclohexylamine
trans-4-Methylcyclohexylamine
trans-4-Methylcyclohexanamine
Cyclohexylamine, 4-methyl-, trans-
Cyclohexanamine, 4-methyl-, trans-
Identifiers:
SMILES:
C[C@H]1CC[C@H](N)CC1
InChI:
InChI=1/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 113.20 g/mol | Legacy Database |
| cas-boiling-point | 72-73 °C @ Press: 50 Torr None | Legacy Database |
| cas-canonical-smile | NC1CCC(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7- None | Legacy Database |
| cas-inchi-key | InChIKey=KSMVBYPXNKCPAJ-LJGSYFOKNA-N None | Legacy Database |
| cas-name | trans-4-Methylcyclohexylamine None | Legacy Database |
| LogP | 1.5238 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.6074 | RDKit |
