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4-Acetyl-4-Methylheptanedinitrile
CAS: 1681-17-0 | C10H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1681-17-0
Molecular Formula:
C10H14N2O
Molecular Mass:
178.24 g/mol
Names and Synonyms:
4-Acetyl-4-Methylheptanedinitrile
Heptanedinitrile, 4-acetyl-4-methyl-
4-Acetyl-4-methylheptanedinitrile
2,2-Bis(β-cyanoethyl)-3-butanone
4-Acetyl-4-methylpimelonitrile
NSC 2767
NSC 404930
Identifiers:
SMILES:
CC(=O)C(C)(CCC#N)CCC#N
InChI:
InChI=1S/C10H14N2O/c1-9(13)10(2,5-3-7-11)6-4-8-12/h3-6H2,1-2H3
Key Properties
Boiling Point
200-203 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
67 °C
CAS Common Chemistry
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 | 178.24 g/mol | CAS Common Chemistry |
| 178.23499999999999 g/mol | RDKit | |
| 178.110613068 g/mol | RDKit | |
| Boiling Point | 200-203 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 48.48200000000003 | RDKit |
