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Molecule
Cyclohexanone, 2-[(Dimethylamino)Methyl]-, Hydrochloride (1:1)
CAS: 42036-65-7 · C9H18ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42036-65-7
- Molecular Formula
- C9H18ClNO
- Molecular Mass
- 191.70 g/mol
Identifiers
CAS Registry Number
42036-65-7
SMILES
CN(C)CC1CCCCC1=O.Cl
InChI Key
CLVHTSWMNNSUSH-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO.ClH/c1-10(2)7-8-5-3-4-6-9(8)11;/h8H,3-7H2,1-2H3;1H
Names and Synonyms
- Cyclohexanone, 2-[(Dimethylamino)Methyl]-, Hydrochloride (1:1) Systematic Name
- Cyclohexanone, 2-[(dimethylamino)methyl]-, hydrochloride (1:1) Synonym
- Cyclohexanone, 2-[(dimethylamino)methyl]-, hydrochloride Synonym
- 2-[(Dimethylamino)methyl]cyclohexanone hydrochloride Synonym
- Dimethyl((2-oxocyclohexyl)methyl)ammonium chloride Synonym
- NSC 12467 Synonym
- NSC 620461 Synonym
- 2-[(Dimethylamino)methyl]cyclohexan-1-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.70 g/mol | CAS Common Chemistry |
| 191.702 g/mol | RDKit | |
| 191.699 g/mol | chempirical lib | |
| 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.7290999999999999 | RDKit |
| 1.7291 | RDKit | |
| Molar Refractivity | 52.76700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 191.107691876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
External Resources
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MW = 191.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18ClNO.
