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Molecule
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 Mass
- 139.20 g/mol
Identifiers
CAS Registry Number
2235-00-9
SMILES
C=CN1CCCCCC1=O
InChI Key
JWYVGKFDLWWQJX-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2
Names and Synonyms
- Vinylcaprolactam Common Name
- 2H-Azepin-2-one, 1-ethenylhexahydro- Synonym
- 2H-Azepin-2-one, hexahydro-1-vinyl- Synonym
- 1-Ethenylhexahydro-2H-azepin-2-one Synonym
- N-Vinylcaprolactam Synonym
- Vinylcaprolactam Synonym
- N-Vinyl-ε-caprolactam Synonym
- 1-Vinylcaprolactam Synonym
- N-Vinylazepan-2-one Synonym
- V-CAP Synonym
- V-Cap RC Synonym
- NVC Synonym
- 1-Vinyl-2-azepanone Synonym
- 1-Ethenylazepan-2-one Synonym
- 1-Vinylazepan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.20 g/mol | CAS Common Chemistry |
| 139.198 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0084 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1N(C=C)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JWYVGKFDLWWQJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34-35 °C | CAS Common Chemistry |
| Name | Vinylcaprolactam | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.5325 | RDKit |
| Molar Refractivity | 40.37800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 139.099714036 g/mol | RDKit |
| Boiling Point | 104.0-105.5 °C @ 7.0-7.5 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
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Quick conversion
MW = 139.20 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO.
