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3-Butoxypropanenitrile
CAS: 6959-71-3 | C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6959-71-3
Molecular Formula:
C7H13NO
Molecular Weight:
127.187 g/mol
Names and Synonyms:
3-Butoxypropanenitrile
NSC 65452
β-Butoxypropionitrile
3-Butoxypropionitrile
3-Butoxypropanenitrile
Propionitrile, 3-butoxy-
Propanenitrile, 3-butoxy-
Identifiers:
SMILES:
CCCCOCCC#N
InChI:
InChI=1S/C7H13NO/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.19 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| cas-boiling-point | 170-172 °C @ Press: 750 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCOCCCC None | Legacy Database |
| cas-density | 0.8616 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NO/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AWVNJBFNHGQUQU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Butoxypropanenitrile None | Legacy Database |
| LogP | 1.71678 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.187 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.956999999999994 | RDKit |
