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Molecule
Tetrahydro-2H-Pyran-4-Carbonitrile
CAS: 4295-99-2 · C6H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4295-99-2
- Molecular Formula
- C6H9NO
- Molecular Mass
- 111.14 g/mol
Identifiers
CAS Registry Number
4295-99-2
SMILES
N#CC1CCOCC1
InChI Key
RLZJFTOYCVIYLE-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO/c7-5-6-1-3-8-4-2-6/h6H,1-4H2
Names and Synonyms
- Tetrahydro-2H-Pyran-4-Carbonitrile Synonym
- 2H-Pyran-4-carbonitrile, tetrahydro- Synonym
- Tetrahydro-2H-pyran-4-carbonitrile Synonym
- 4-Cyanotetrahydropyran Synonym
- Tetrahydropyran-4-carbonitrile Synonym
- Oxane-4-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.14 g/mol | CAS Common Chemistry |
| 111.144 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0343 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO/c7-5-6-1-3-8-4-2-6/h6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RLZJFTOYCVIYLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydro-2H-pyran-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 0.93658 | RDKit |
| 0.9366 | RDKit | |
| Molar Refractivity | 29.155999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 111.068413908 g/mol | RDKit |
| Boiling Point | 82-83 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 111.14 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO.
