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Geranyl Nitrile
CAS: 5146-66-7 | C10H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5146-66-7
Molecular Formula:
C10H15N
Molecular Mass:
149.24 g/mol
Names and Synonyms:
Geranyl Nitrile
2,6-Octadienenitrile, 3,7-dimethyl-
3,7-Dimethyl-2,6-octadienenitrile
Citralva
Geranyl nitrile
Citronitrile
(E/Z)-Geranonitrile
Identifiers:
SMILES:
CC(C)=CCCC(C)=CC#N
InChI:
InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3
Key Properties
Boiling Point
78-78.5 °C @ Press: 2 Torr
CAS Common Chemistry
Density
0.87 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 | 149.24 g/mol | CAS Common Chemistry |
| 149.237 g/mol | RDKit | |
| 149.12044948 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8737 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 78-78.5 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HLCSDJLATUNSSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Geranyl nitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.2026800000000017 | RDKit |
| Molar Refractivity | 48.03500000000003 | RDKit |
