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1-Hydroxycyclohexanecarbonitrile
CAS: 931-97-5 | C7H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
931-97-5
Molecular Formula:
C7H11NO
Molecular Weight:
125.171 g/mol
Names and Synonyms:
1-Hydroxycyclohexanecarbonitrile
Cyclohexanecarbonitrile, 1-hydroxy-
1-Hydroxycyclohexanecarbonitrile
1-Cyano-1-hydroxycyclohexane
Cyclohexanone, cyanohydrin
NSC 14493
NSC 52190
1-Hydroxycyclohexane-1-carbonitrile
Identifiers:
SMILES:
N#CC1(O)CCCCC1
InChI:
InChI=1S/C7H11NO/c8-6-7(9)4-2-1-3-5-7/h9H,1-5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.171 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.084063972 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 | 1 count | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 125.17 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| cas-boiling-point | 119.5 °C None | Legacy Database |
| cas-canonical-smile | N#CC1(O)CCCCC1 None | Legacy Database |
| cas-density | 1.01723 g/cm3 @ Temp: 30 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H11NO/c8-6-7(9)4-2-1-3-5-7/h9H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZDBRPNZOTCHLSP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 35 °C None | Legacy Database |
| cas-name | 1-Hydroxycyclohexanecarbonitrile None | Legacy Database |
| LogP | 1.20518 | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.64779999999999 | RDKit |
