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Vinylcaprolactam
CAS: 2235-00-9 | C8H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2235-00-9
Molecular Formula:
C8H13NO
Molecular Weight:
139.198 g/mol
Names and Synonyms:
Vinylcaprolactam
1-Vinylazepan-2-one
1-Ethenylazepan-2-one
1-Vinyl-2-azepanone
NVC
V-Cap RC
V-CAP
N-Vinylazepan-2-one
1-Vinylcaprolactam
N-Vinyl-ε-caprolactam
Vinylcaprolactam
N-Vinylcaprolactam
1-Ethenylhexahydro-2H-azepin-2-one
2H-Azepin-2-one, hexahydro-1-vinyl-
2H-Azepin-2-one, 1-ethenylhexahydro-
Identifiers:
SMILES:
C=CN1CCCCCC1=O
InChI:
InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.20 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 104.0-105.5 °C @ Press: 7.0-7.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C1N(C=C)CCCCC1 None | Legacy Database |
| cas-density | 1.0084 g/cm3 @ Temp: 40 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JWYVGKFDLWWQJX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 34-35 °C None | Legacy Database |
| cas-name | Vinylcaprolactam None | Legacy Database |
| LogP | 1.5325 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.198 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.37800000000001 | RDKit |
