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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 Weight:
149.237 g/mol
Names and Synonyms:
Geranyl Nitrile
(E/Z)-Geranonitrile
Citronitrile
Geranyl nitrile
Citralva
3,7-Dimethyl-2,6-octadienenitrile
2,6-Octadienenitrile, 3,7-dimethyl-
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.237 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.12044948 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.2026800000000017 | RDKit |
| molecular_mass | 149.24 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| cas-boiling-point | 78-78.5 °C @ Press: 2 Torr None | Legacy Database |
| cas-canonical-smile | N#CC=C(C)CCC=C(C)C None | Legacy Database |
| cas-density | 0.8737 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HLCSDJLATUNSSI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Geranyl nitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.03500000000003 | RDKit |
