Back to Search
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
Names and Synonyms:
Octyl Cyanoacrylate
2-Propenoic acid, 2-cyano-, octyl ester
Acrylic acid, 2-cyano-, octyl ester
2-Cyanoacrylic acid, octyl ester
Ocrylate
Octyl 2-cyanoacrylate
n-Octyl 2-cyanoacrylate
Capryl α-cyanoacrylate
Octyl α-cyanoacrylate
Ocrilate
n-Octyl α-cyanoacrylate
n-Octyl cyanoacrylate
Nexaband
Octyl cyanoacrylate
Nexaderm
Colgate Orabase Soothe-N-Seal
1-Octyl 2-cyanoacrylate
Identifiers:
SMILES:
C=C(C#N)C(=O)OCCCCCCCC
InChI:
InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3
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 | 209.29 g/mol | CAS Common Chemistry |
| 209.28899999999993 g/mol | RDKit | |
| 209.141578848 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 |
| Molar Refractivity | 59.088000000000044 | RDKit |
