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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 Weight:
113.16000000000001 g/mol
Names and Synonyms:
Caprolactam
A 19374
AP
NSC 25536
Hexano-6-lactam
Hexanolactam
Hexanoic acid, 6-amino-, cyclic lactam
Hexahydro-2H-azepin-2-one
6-Aminohexanoic acid lactam
2-Oxoazepane
Hexahydro-1H-azepin-2-one
Azepan-2-one
2-Perhydroazepinone
6-Caprolactam
Hexahydro-2-azepinone
Aminocaproic lactam
2H-Azepin-2-one, hexahydro-
AP (lactam)
NSC 4977
NSC 117393
6-Hexanelactam
ε-Caprolactam
AP-Nylon
1-Aza-2-cycloheptanone
ω-Caprolactam
2-Azacycloheptanone
2-Oxohexamethylenimine
2-Ketohexamethylenimine
Caprolactam
Identifiers:
SMILES:
OC1=NCCCCC1
InChI:
InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.16000000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 32.59 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5169 | RDKit |
| molecular_mass | 113.16 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Caprolactam None | Legacy Database |
| cas-boiling-point | 270 °C None | Legacy Database |
| cas-canonical-smile | O=C1NCCCCC1 None | Legacy Database |
| cas-density | 1.02 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=JBKVHLHDHHXQEQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 69.3 °C None | Legacy Database |
| cas-name | Caprolactam None | Legacy Database |
| wikipedia-name | Caprolactam None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.398799999999994 | RDKit |
