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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 Weight:
151.25300000000001 g/mol
Names and Synonyms:
Citronellyl Nitrile
Citranellyl nitrile
Agrunitril
Agrunitrile
3,7-Dimethyl-6-octenonitrile
Citronellyl nitrile
3,7-Dimethyl-6-octenenitrile
6-Octenenitrile, 3,7-dimethyl-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.25 g/mol | Legacy Database |
| density | 0.79 g/cm³ | Legacy Database | |
| cas-boiling-point | 91.5-92 °C @ Press: 11 Torr | Legacy Database | |
| cas-canonical-smile | N#CCC(C)CCC=C(C)C | Legacy Database | |
| cas-density | 0.7887 g/cm3 @ Temp: 78 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=MTDAKBBUYMYKAR-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Citronellyl nitrile | Legacy Database | |
| LogP | 3.282580000000002 | RDKit | |
| Molecular | Molecular Weight | 151.25300000000001 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.136099544 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 23.79 Ų | RDKit |
| Molar | Molar Refractivity | 48.05900000000003 | RDKit |
