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Citronellyl Nitrile
CAS: 51566-62-2 | C10H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51566-62-2
Molecular Formula:
C10H17N
Molecular Mass:
151.25 g/mol
Names and Synonyms:
Citronellyl Nitrile
6-Octenenitrile, 3,7-dimethyl-
3,7-Dimethyl-6-octenenitrile
Citronellyl nitrile
3,7-Dimethyl-6-octenonitrile
Agrunitrile
Agrunitril
Citranellyl nitrile
Identifiers:
SMILES:
CC(C)=CCCC(C)CC#N
InChI:
InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3
Key Properties
Boiling Point
91.5-92 °C @ Press: 11 Torr
CAS Common Chemistry
Density
0.79 g/cm³
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 | 151.25 g/mol | CAS Common Chemistry |
| 151.25300000000001 g/mol | RDKit | |
| 151.136099544 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7887 g/cm3 @ Temp: 78 °C | CAS Common Chemistry | |
| Boiling Point | 91.5-92 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTDAKBBUYMYKAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Citronellyl nitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.282580000000002 | RDKit |
| Molar Refractivity | 48.05900000000003 | RDKit |
