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Molecule
Cyclohexanone Oxime
CAS: 100-64-1 · C6H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-64-1
- Molecular Formula
- C6H11NO
- Molecular Mass
- 113.16 g/mol
Identifiers
CAS Registry Number
100-64-1
SMILES
ON=C1CCCCC1
InChI Key
VEZUQRBDRNJBJY-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2
Names and Synonyms
- Cyclohexanone Oxime Common Name
- Cyclohexanone, oxime Synonym
- Antioxidant D Synonym
- (Hydroxyimino)cyclohexane Synonym
- NSC 6300 Synonym
- OxiKhim-Styrol Synonym
- Cyclohexanone oxime Synonym
- Exkin III Synonym
- Borchinox C 3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.16 g/mol | CAS Common Chemistry |
| 113.16000000000001 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.980 g/cm3 @ 804 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexanone_oxime | CAS Common Chemistry |
| Boiling Point | 206-210 °C | CAS Common Chemistry |
| Canonical SMILES | ON=C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VEZUQRBDRNJBJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | Cyclohexanone oxime | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.7807 | RDKit |
| Molar Refractivity | 32.30649999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 113.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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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MW = 113.16 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO.
