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Molecule
4-Acetyl-4-Methylheptanedinitrile
CAS: 1681-17-0 · C10H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1681-17-0
- Molecular Formula
- C10H14N2O
- Molecular Mass
- 178.24 g/mol
Identifiers
CAS Registry Number
1681-17-0
SMILES
CC(=O)C(C)(CCC#N)CCC#N
InChI Key
XWNSFEAWWGGSKJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O/c1-9(13)10(2,5-3-7-11)6-4-8-12/h3-6H2,1-2H3
Names and Synonyms
- 4-Acetyl-4-Methylheptanedinitrile Systematic Name
- Heptanedinitrile, 4-acetyl-4-methyl- Synonym
- 4-Acetyl-4-methylheptanedinitrile Synonym
- 2,2-Bis(β-cyanoethyl)-3-butanone Synonym
- 4-Acetyl-4-methylpimelonitrile Synonym
- NSC 2767 Synonym
- NSC 404930 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.24 g/mol | CAS Common Chemistry |
| 178.23499999999999 g/mol | RDKit | |
| 178.235 g/mol | RDKit | |
| Canonical SMILES | N#CCCC(C(=O)C)(C)CCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O/c1-9(13)10(2,5-3-7-11)6-4-8-12/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XWNSFEAWWGGSKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | 4-Acetyl-4-methylheptanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.65 Ų | RDKit |
| LogP | 2.18926 | RDKit |
| 2.1893 | RDKit | |
| Molar Refractivity | 48.48200000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 178.110613068 g/mol | RDKit |
| Boiling Point | 200-203 °C @ 1.5 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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MW = 178.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2O.
