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Molecule
3-Methylcyclohexanamine
CAS: 6850-35-7 · C7H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6850-35-7
- Molecular Formula
- C7H15N
- Molecular Mass
- 113.20 g/mol
Identifiers
CAS Registry Number
6850-35-7
SMILES
CC1CCCC(N)C1
InChI Key
JYDYHSHPBDZRPU-UHFFFAOYSA-N
InChI
InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3
Names and Synonyms
- 3-Methylcyclohexanamine Systematic Name
- Cyclohexanamine, 3-methyl- Synonym
- Cyclohexylamine, 3-methyl- Synonym
- 3-Methylcyclohexanamine Synonym
- m-Methylcyclohexylamine Synonym
- 1,3-Aminomethylcyclohexane Synonym
- 3-Methylcyclohexylamine Synonym
- 3-Methylcyclohexan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.20 g/mol | CAS Common Chemistry |
| 113.20400000000001 g/mol | RDKit | |
| 113.204 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8562 g/cm3 @ 19 °C | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 113.12044947999999 g/mol | RDKit |
| Boiling Point | 152-153 °C @ 752 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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.
External Resources
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Quick conversion
MW = 113.20 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15N.
