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Cyclohexanone, 2-[(Dimethylamino)Methyl]-, Hydrochloride (1:1)
CAS: 42036-65-7 | C9H18ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42036-65-7
Molecular Formula:
C9H18ClNO
Molecular Mass:
191.70 g/mol
Names and Synonyms:
Cyclohexanone, 2-[(Dimethylamino)Methyl]-, Hydrochloride (1:1)
Cyclohexanone, 2-[(dimethylamino)methyl]-, hydrochloride (1:1)
Cyclohexanone, 2-[(dimethylamino)methyl]-, hydrochloride
2-[(Dimethylamino)methyl]cyclohexanone hydrochloride
Dimethyl((2-oxocyclohexyl)methyl)ammonium chloride
NSC 12467
NSC 620461
2-[(Dimethylamino)methyl]cyclohexan-1-one hydrochloride
Identifiers:
SMILES:
CN(C)CC1CCCCC1=O.Cl
InChI:
InChI=1S/C9H17NO.ClH/c1-10(2)7-8-5-3-4-6-9(8)11;/h8H,3-7H2,1-2H3;1H
Key Properties
Melting Point
152 °C @ Solvent: Ethanol, Acetone
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 |
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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 | 191.70 g/mol | CAS Common Chemistry |
| 191.702 g/mol | RDKit | |
| 191.107691876 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1CCCCC1CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO.ClH/c1-10(2)7-8-5-3-4-6-9(8)11;/h8H,3-7H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CLVHTSWMNNSUSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152 °C @ Solvent: Ethanol, Acetone | CAS Common Chemistry |
| Name | Cyclohexanone, 2-[(dimethylamino)methyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.7290999999999999 | RDKit |
| Molar Refractivity | 52.76700000000004 | RDKit |
