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Molecule
NSC 21723
CAS: 486-70-4 · C10H19NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 486-70-4
- Molecular Formula
- C10H19NO
- Molecular Mass
- 169.27 g/mol
Identifiers
CAS Registry Number
486-70-4
SMILES
OC[C@@H]1CCCN2CCCC[C@H]12
InChI Key
HDVAWXXJVMJBAR-VHSXEESVSA-N
InChI
InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1
Names and Synonyms
- NSC 21723 Synonym
- (1R,9aR)-(Octahydroquinolizin-1-yl)methanol Synonym
- Lupinine Synonym
- 2H-Quinolizine-1-methanol, octahydro-, (1R,9aR)- Synonym
- Lupinine Synonym
- 2H-Quinolizine-1-methanol, octahydro-, (1R-trans)- Synonym
- (1R,9aR)-Octahydro-2H-quinolizine-1-methanol Synonym
- (-)-Lupinine Synonym
- (-)-Octahydro-1H-quinolizine-1-methanol Synonym
- 1-((1R,9aR)-Octahydroquinolizidin-1-yl)methanol Synonym
- (R,R)-1-(Hydroxymethyl)octahydroindolizine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.27 g/mol | CAS Common Chemistry |
| 169.268 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lupinine | CAS Common Chemistry |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1CCCN2CCCCC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HDVAWXXJVMJBAR-VHSXEESVSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | Lupinine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 1.2431999999999999 | RDKit |
| 1.2432 | RDKit | |
| Molar Refractivity | 49.021800000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 169.146664228 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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200 ppm
180
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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 = 169.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H19NO.
