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4H-Azepin-4-One, Hexahydro-1-Methyl-, Hydrochloride (1:1)
CAS: 19869-42-2 | C7H14ClNO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
19869-42-2
Molecular Formula:
C7H14ClNO
Molecular Mass:
163.65 g/mol
Names and Synonyms:
4H-Azepin-4-One, Hexahydro-1-Methyl-, Hydrochloride (1:1)
4H-Azepin-4-one, hexahydro-1-methyl-, hydrochloride (1:1)
4H-Azepin-4-one, hexahydro-1-methyl-, hydrochloride
1-Methylhexahydro-4-azepinone hydrochloride
1-Methylhexahydroazepin-4-one hydrochloride
1-Methylazepan-4-one hydrochloride
N-Methylazepan-4-one hydrochloride
1-Methyl-1,2,3,5,6,7-hexahydroazepin-4-one hydrochloride
Identifiers:
SMILES:
CN1CCCC(=O)CC1.Cl
InChI:
InChI=1S/C7H13NO.ClH/c1-8-5-2-3-7(9)4-6-8;/h2-6H2,1H3;1H
Key Properties
Melting Point
166.5-167 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 163.65 g/mol | CAS Common Chemistry |
| 163.648 g/mol | RDKit | |
| 163.076391748 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1CCN(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO.ClH/c1-8-5-2-3-7(9)4-6-8;/h2-6H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BHSJZGRGJYULPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166.5-167 °C | CAS Common Chemistry |
| Name | 4H-Azepin-4-one, hexahydro-1-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.093 | RDKit |
| Molar Refractivity | 43.603000000000016 | RDKit |
