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Molecule
3-Aminocyclohexanol
CAS: 6850-39-1 · C6H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6850-39-1
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
6850-39-1
SMILES
NC1CCCC(O)C1
InChI Key
NIQIPYGXPZUDDP-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO/c7-5-2-1-3-6(8)4-5/h5-6,8H,1-4,7H2
Names and Synonyms
- 3-Aminocyclohexanol Systematic Name
- Cyclohexanol, 3-amino- Synonym
- 3-Aminocyclohexanol Synonym
- (3-Hydroxycyclohexyl)amine Synonym
- 1-Amino-3-hydroxycyclohexane Synonym
- 3-Aminocyclohexan-1-ol 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 | |
| Canonical SMILES | OC1CCCC(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c7-5-2-1-3-6(8)4-5/h5-6,8H,1-4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NIQIPYGXPZUDDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 | 32.45019999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 115.099714036 g/mol | RDKit |
| Boiling Point | 115 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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.
