Back to Search
3-Methoxypropionitrile
CAS: 110-67-8 | C4H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-67-8
Molecular Formula:
C4H7NO
Molecular Mass:
85.11 g/mol
Names and Synonyms:
3-Methoxypropionitrile
Propanenitrile, 3-methoxy-
Propionitrile, 3-methoxy-
3-Methoxypropanenitrile
3-Methoxypropionitrile
1-Cyano-2-methoxyethane
2-Cyanoethyl methyl ether
β-Methoxypropionitrile
Methyl β-cyanoethyl ether
1-Methoxy-2-cyanoethane
NSC 4090
NSC 61486
Identifiers:
SMILES:
COCCC#N
InChI:
InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3
Key Properties
Boiling Point
163 °C
CAS Common Chemistry
Density
0.94 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 | 85.11 g/mol | CAS Common Chemistry |
| 85.10600000000001 g/mol | RDKit | |
| 85.052763844 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9420 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 163 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OOWFYDWAMOKVSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxypropionitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 0.5464800000000001 | RDKit |
| Molar Refractivity | 22.105999999999995 | RDKit |
