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Molecule
3-Methoxypropionitrile
CAS: 110-67-8 · C4H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-67-8
- Molecular Formula
- C4H7NO
- Molecular Mass
- 85.11 g/mol
Identifiers
CAS Registry Number
110-67-8
SMILES
COCCC#N
InChI Key
OOWFYDWAMOKVSF-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3
Names and Synonyms
- 3-Methoxypropionitrile Synonym
- Propanenitrile, 3-methoxy- Synonym
- Propionitrile, 3-methoxy- Synonym
- 3-Methoxypropanenitrile Synonym
- 3-Methoxypropionitrile Synonym
- 1-Cyano-2-methoxyethane Synonym
- 2-Cyanoethyl methyl ether Synonym
- β-Methoxypropionitrile Synonym
- Methyl β-cyanoethyl ether Synonym
- 1-Methoxy-2-cyanoethane Synonym
- NSC 4090 Synonym
- NSC 61486 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.11 g/mol | CAS Common Chemistry |
| 85.10600000000001 g/mol | RDKit | |
| 85.106 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9420 g/cm3 @ 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 |
| 33.02 Ų | RDKit | |
| LogP | 0.5464800000000001 | RDKit |
| 0.5465 | RDKit | |
| Molar Refractivity | 22.105999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 85.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 85.11 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO.
