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Molecule
4-Aminocyclohexanol
CAS: 6850-65-3 · C6H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6850-65-3
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
6850-65-3
SMILES
NC1CCC(O)CC1
InChI Key
IMLXLGZJLAOKJN-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2
Names and Synonyms
- 4-Aminocyclohexanol Systematic Name
- Cyclohexanol, 4-amino- Synonym
- 4-Aminocyclohexanol Synonym
- 4-Hydroxycyclohexylamine Synonym
- 4-Amino-1-cyclohexanol Synonym
- 1-Amino-4-hydroxycyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| 115.17599999999999 g/mol | RDKit | |
| 115.176 g/mol | RDKit | |
| Boiling Point | 235-245 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IMLXLGZJLAOKJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | 4-Aminocyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.24859999999999977 | RDKit |
| 0.2486 | RDKit | |
| Molar Refractivity | 32.450199999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 115.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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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MW = 115.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO.
