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N-Methylcaprolactam
CAS: 2556-73-2 | C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2556-73-2
Molecular Formula:
C7H13NO
Molecular Weight:
127.187 g/mol
Names and Synonyms:
N-Methylcaprolactam
1-Methyl-2-azepanone
1-Methylazepan-2-one
Hexahydro-1-methyl-2H-azepin-2-one
NSC 68794
N-Methyl-6-caprolactam
1-Methylazacycloheptan-2-one
1-Methylhexahydro-2H-azepin-2-one
1-Methylcaprolactam
N-Methyl-ε-caprolactam
N-Methylcaprolactam
Hexahydro-1-methyl-2H-azepin-2-one
Hexamethylenimine, 1-methyl-2-oxo-
2H-Azepin-2-one, hexahydro-1-methyl-
Identifiers:
SMILES:
CN1CCCCCC1=O
InChI:
InChI=1S/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3
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 | 127.19 g/mol | Legacy Database |
| cas-boiling-point | 104-106 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=C1N(C)CCCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZWXPDGCFMMFNRW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N-Methylcaprolactam None | Legacy Database |
| LogP | 1.0188 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.187 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 20.310000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.10499999999999 | RDKit |
