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Molecule
Octyl Cyanoacrylate
CAS: 6701-17-3 · C12H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6701-17-3
- Molecular Formula
- C12H19NO2
- Molecular Mass
- 209.29 g/mol
Identifiers
CAS Registry Number
6701-17-3
SMILES
C=C(C#N)C(=O)OCCCCCCCC
InChI Key
RPQUGMLCZLGZTG-UHFFFAOYSA-N
InChI
InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3
Names and Synonyms
- Octyl Cyanoacrylate Synonym
- 2-Propenoic acid, 2-cyano-, octyl ester Synonym
- Acrylic acid, 2-cyano-, octyl ester Synonym
- 2-Cyanoacrylic acid, octyl ester Synonym
- Ocrylate Synonym
- Octyl 2-cyanoacrylate Synonym
- n-Octyl 2-cyanoacrylate Synonym
- Capryl α-cyanoacrylate Synonym
- Octyl α-cyanoacrylate Synonym
- Ocrilate Synonym
- n-Octyl α-cyanoacrylate Synonym
- n-Octyl cyanoacrylate Synonym
- Nexaband Synonym
- Octyl cyanoacrylate Synonym
- Nexaderm Synonym
- Colgate Orabase Soothe-N-Seal Synonym
- 1-Octyl 2-cyanoacrylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.29 g/mol | CAS Common Chemistry |
| 209.28899999999993 g/mol | RDKit | |
| 209.289 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octyl_cyanoacrylate | CAS Common Chemistry |
| Canonical SMILES | N#CC(=C)C(=O)OCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RPQUGMLCZLGZTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Octyl 2-cyanoacrylate | CAS Common Chemistry |
| Octyl cyanoacrylate | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 2.9698800000000016 | RDKit |
| 2.9699 | RDKit | |
| 2.78 | chempirical lib | |
| Molar Refractivity | 59.088000000000044 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 209.141578848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 209.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19NO2.
