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Molecule
N-Methylcaprolactam
CAS: 2556-73-2 · C7H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2556-73-2
- Molecular Formula
- C7H13NO
- Molecular Mass
- 127.19 g/mol
Identifiers
CAS Registry Number
2556-73-2
SMILES
CN1CCCCCC1=O
InChI Key
ZWXPDGCFMMFNRW-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3
Names and Synonyms
- N-Methylcaprolactam Common Name
- 2H-Azepin-2-one, hexahydro-1-methyl- Synonym
- Hexamethylenimine, 1-methyl-2-oxo- Synonym
- Hexahydro-1-methyl-2H-azepin-2-one Synonym
- N-Methylcaprolactam Synonym
- N-Methyl-ε-caprolactam Synonym
- 1-Methylcaprolactam Synonym
- 1-Methylhexahydro-2H-azepin-2-one Synonym
- 1-Methylazacycloheptan-2-one Synonym
- N-Methyl-6-caprolactam Synonym
- NSC 68794 Synonym
- Hexahydro-1-methyl-2H-azepin-2-one Synonym
- 1-Methylazepan-2-one Synonym
- 1-Methyl-2-azepanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.19 g/mol | CAS Common Chemistry |
| 127.187 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWXPDGCFMMFNRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methylcaprolactam | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.0188 | RDKit |
| Molar Refractivity | 36.10499999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 127.099714036 g/mol | RDKit |
| Boiling Point | 104-106 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 127.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO.
