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Acetylcaprolactam
CAS: 1888-91-1 | C8H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1888-91-1
Molecular Formula:
C8H13NO2
Molecular Mass:
155.20 g/mol
Names and Synonyms:
Acetylcaprolactam
2H-Azepin-2-one, 1-acetylhexahydro-
1-Acetylhexahydro-2H-azepin-2-one
N-Acetylcaprolactam
N-Acetyl-ε-caprolactam
N-Acetyl-6-caprolactam
Acetylcaprolactam
1-Acetylhexahydroazepin-2-one
1-Acetylperhydro-2-azepinone
NSC 522408
Activator O
Aktivator O
1-Acetylazepan-2-one
Identifiers:
SMILES:
CC(=O)N1CCCCCC1=O
InChI:
InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3
Key Properties
Boiling Point
133-134 °C @ Press: 16 Torr
CAS Common Chemistry
Density
1.10 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.20 g/mol | CAS Common Chemistry |
| 155.197 g/mol | RDKit | |
| 155.094628656 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0998 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 133-134 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N1C(=O)CCCCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QISSLHPKTCLLDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetylcaprolactam | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 0.9355 | RDKit |
| Molar Refractivity | 40.862000000000016 | RDKit |
