Back to Search
Molecule
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
Identifiers
CAS Registry Number
1888-91-1
SMILES
CC(=O)N1CCCCCC1=O
InChI Key
QISSLHPKTCLLDL-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3
Names and Synonyms
- Acetylcaprolactam Common Name
- 2H-Azepin-2-one, 1-acetylhexahydro- Synonym
- 1-Acetylhexahydro-2H-azepin-2-one Synonym
- N-Acetylcaprolactam Synonym
- N-Acetyl-ε-caprolactam Synonym
- N-Acetyl-6-caprolactam Synonym
- Acetylcaprolactam Synonym
- 1-Acetylhexahydroazepin-2-one Synonym
- 1-Acetylperhydro-2-azepinone Synonym
- NSC 522408 Synonym
- Activator O Synonym
- Aktivator O Synonym
- 1-Acetylazepan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.20 g/mol | CAS Common Chemistry |
| 155.197 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0998 g/cm3 @ 20 °C | 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 0.9355 | RDKit |
| Molar Refractivity | 40.862000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 155.094628656 g/mol | RDKit |
| Boiling Point | 133-134 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 155.20 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO2.
