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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 Mass:
125.17 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
Key Properties
Boiling Point
119.5 °C
CAS Common Chemistry
Melting Point
35 °C
CAS Common Chemistry
Density
1.02 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 | 125.17 g/mol | CAS Common Chemistry |
| 125.171 g/mol | RDKit | |
| 125.084063972 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.01723 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 119.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1(O)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO/c8-6-7(9)4-2-1-3-5-7/h9H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDBRPNZOTCHLSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 1-Hydroxycyclohexanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| LogP | 1.20518 | RDKit |
| Molar Refractivity | 33.64779999999999 | RDKit |
