Back to Search
Molecule
8-Hydroxyjulolidine-9-Carboxaldehyde
CAS: 63149-33-7 · C13H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63149-33-7
- Molecular Formula
- C13H15NO2
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
63149-33-7
SMILES
O=Cc1cc2c3c(c1O)CCCN3CCC2
InChI Key
NRZXBDYODHLZBF-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO2/c15-8-10-7-9-3-1-5-14-6-2-4-11(12(9)14)13(10)16/h7-8,16H,1-6H2
Names and Synonyms
- 8-Hydroxyjulolidine-9-Carboxaldehyde Systematic Name
- 1H,5H-Benzo[ij]quinolizine-9-carboxaldehyde, 2,3,6,7-tetrahydro-8-hydroxy- Synonym
- 2,3,6,7-Tetrahydro-8-hydroxy-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde Synonym
- 9-Formyl-8-hydroxyjulolidine Synonym
- 9-Formyl-8-julolidinol Synonym
- 8-Hydroxyjulolidine-9-carboxaldehyde Synonym
- 9-Formyl-8-hydroxy-2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.26799999999992 g/mol | RDKit | |
| 217.268 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C2C3=C(C1O)CCCN3CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO2/c15-8-10-7-9-3-1-5-14-6-2-4-11(12(9)14)13(10)16/h7-8,16H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NRZXBDYODHLZBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-72 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 8-Hydroxyjulolidine-9-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.54 Ų | RDKit |
| 40.31 Ų | chempirical lib | |
| LogP | 1.9034999999999997 | RDKit |
| 1.9035 | RDKit | |
| Molar Refractivity | 62.349300000000035 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 217.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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
Convert
Quick conversion
MW = 217.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15NO2.
