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Molecule
(1R,2R)-2-Aminocyclohexanol
CAS: 931-16-8 · C6H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 931-16-8
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
931-16-8
SMILES
N[C@@H]1CCCC[C@H]1O
InChI Key
PQMCFTMVQORYJC-PHDIDXHHSA-N
InChI
InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1
Names and Synonyms
- (1R,2R)-2-Aminocyclohexanol Synonym
- Cyclohexanol, 2-amino-, (1R,2R)- Synonym
- Cyclohexanol, 2-amino-, (1R-trans)- Synonym
- (1R,2R)-2-Aminocyclohexanol Synonym
- (1R,2R)-2-Amino-1-cyclohexanol Synonym
- (1R,2R)-trans-2-Aminocyclohexanol Synonym
- [(1R,2R)-2-Hydroxycyclohexyl]amine Synonym
- (1R,2R)-2-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 | OC1CCCCC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PQMCFTMVQORYJC-PHDIDXHHSA-N | CAS Common Chemistry |
| Name | (1R,2R)-2-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
