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Molecule
1-Methylheptyl 2-Cyanoacetate
CAS: 52688-08-1 · C11H19NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52688-08-1
- Molecular Formula
- C11H19NO2
- Molecular Mass
- 197.28 g/mol
Identifiers
CAS Registry Number
52688-08-1
SMILES
CCCCCCC(C)OC(=O)CC#N
InChI Key
UHQCFCZBVFECRZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H19NO2/c1-3-4-5-6-7-10(2)14-11(13)8-9-12/h10H,3-8H2,1-2H3
Names and Synonyms
- 1-Methylheptyl 2-Cyanoacetate Synonym
- Acetic acid, 2-cyano-, 1-methylheptyl ester Synonym
- Acetic acid, cyano-, 1-methylheptyl ester Synonym
- 1-Methylheptyl 2-cyanoacetate Synonym
- 1-Methylheptyl 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)OC(C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO2/c1-3-4-5-6-7-10(2)14-11(13)8-9-12/h10H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UHQCFCZBVFECRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methylheptyl 2-cyanoacetate | 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 | 2.802180000000001 | RDKit |
| 2.8022 | RDKit | |
| 2.75 | chempirical lib | |
| Molar Refractivity | 54.54300000000004 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
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5
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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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MW = 197.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H19NO2.
