Back to Search
Molecule
Acetic Acid, 2-Cyano-, 2-Ethylhexyl Ester
CAS: 13361-34-7 · C11H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13361-34-7
- Molecular Formula
- C11H19NO2
- Molecular Mass
- 197.28 g/mol
Identifiers
CAS Registry Number
13361-34-7
SMILES
CCCCC(CC)COC(=O)CC#N
InChI Key
ZNYBQVBNSXLZNI-UHFFFAOYSA-N
InChI
InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3
Names and Synonyms
- Acetic Acid, 2-Cyano-, 2-Ethylhexyl Ester Synonym
- Acetic acid, 2-cyano-, 2-ethylhexyl ester Synonym
- Acetic acid, cyano-, 2-ethylhexyl ester Synonym
- 2-Ethylhexyl cyanoacetate Synonym
- NSC 69963 Synonym
- Cyanoacetic acid 2-ethylhexyl ester Synonym
- 2-Ethylhexyl 2-cyanoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.28 g/mol | CAS Common Chemistry |
| 197.27799999999996 g/mol | RDKit | |
| 197.278 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNYBQVBNSXLZNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2-cyano-, 2-ethylhexyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 2.6596800000000007 | RDKit |
| 2.6597 | RDKit | |
| 2.75 | chempirical lib | |
| Molar Refractivity | 54.49500000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 197.141578848 g/mol | RDKit |
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 = 197.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H19NO2.
