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Molecule
NSC 14493
CAS: 931-97-5 · C7H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 931-97-5
- Molecular Formula
- C7H11NO
- Molecular Mass
- 125.17 g/mol
Identifiers
CAS Registry Number
931-97-5
SMILES
N#CC1(O)CCCCC1
InChI Key
ZDBRPNZOTCHLSP-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO/c8-6-7(9)4-2-1-3-5-7/h9H,1-5H2
Names and Synonyms
- NSC 14493 Synonym
- NSC 52190 Synonym
- 1-Hydroxycyclohexanecarbonitrile Synonym
- Cyclohexanecarbonitrile, 1-hydroxy- Synonym
- 1-Hydroxycyclohexanecarbonitrile Synonym
- 1-Cyano-1-hydroxycyclohexane Synonym
- Cyclohexanone, cyanohydrin Synonym
- 1-Hydroxycyclohexane-1-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.17 g/mol | CAS Common Chemistry |
| 125.171 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.01723 g/cm3 @ 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 |
| 44.02 Ų | RDKit | |
| LogP | 1.20518 | RDKit |
| 1.2052 | RDKit | |
| Molar Refractivity | 33.64779999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 125.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 125.17 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO.
