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Molecule
Caprolactam
CAS: 105-60-2 · C6H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-60-2
- Molecular Formula
- C6H11NO
- Molecular Mass
- 113.16 g/mol
Identifiers
CAS Registry Number
105-60-2
SMILES
OC1=NCCCCC1
InChI Key
JBKVHLHDHHXQEQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
Names and Synonyms
- Caprolactam Common Name
- 2H-Azepin-2-one, hexahydro- Synonym
- Hexahydro-2H-azepin-2-one Synonym
- Aminocaproic lactam Synonym
- Caprolactam Synonym
- ε-Caprolactam Synonym
- 2-Ketohexamethylenimine Synonym
- 2-Oxohexamethylenimine Synonym
- Hexanoic acid, 6-amino-, cyclic lactam Synonym
- Hexahydro-2-azepinone Synonym
- 2-Azacycloheptanone Synonym
- 6-Caprolactam Synonym
- 6-Hexanelactam Synonym
- 2-Perhydroazepinone Synonym
- ω-Caprolactam Synonym
- 1-Aza-2-cycloheptanone Synonym
- Hexanolactam Synonym
- Azepan-2-one Synonym
- Hexano-6-lactam Synonym
- NSC 117393 Synonym
- NSC 25536 Synonym
- NSC 4977 Synonym
- Hexahydro-1H-azepin-2-one Synonym
- AP Synonym
- AP (lactam) Synonym
- A 19374 Synonym
- 2-Oxoazepane Synonym
- 6-Aminohexanoic acid lactam Synonym
- AP-Nylon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.02 g/cm3 | CAS Common Chemistry | |
| Molecular Mass | 113.16 g/mol | CAS Common Chemistry |
| 113.16000000000001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Caprolactam | CAS Common Chemistry |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1NCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JBKVHLHDHHXQEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69.3 °C | CAS Common Chemistry |
| Name | Caprolactam | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.5169 | RDKit |
| 1.39 | chempirical lib | |
| Molar Refractivity | 33.398799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 113.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 113.16 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO.
