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Molecule
1-Pyrenemethanol
CAS: 24463-15-8 · C17H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24463-15-8
- Molecular Formula
- C17H12O
- Molecular Mass
- 232.28 g/mol
Identifiers
CAS Registry Number
24463-15-8
SMILES
OCc1ccc2ccc3cccc4ccc1c2c34
InChI Key
NGDMLQSGYUCLDC-UHFFFAOYSA-N
InChI
InChI=1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2
Names and Synonyms
- 1-Pyrenemethanol Synonym
- 1-Pyrenemethanol Synonym
- 1-(1-Hydroxymethyl)pyrene Synonym
- 1-Hydroxymethylpyrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.28 g/mol | CAS Common Chemistry |
| 232.28199999999998 g/mol | RDKit | |
| 232.282 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34 | CAS Common Chemistry |
| InChI | InChI=1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NGDMLQSGYUCLDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C | CAS Common Chemistry |
| Name | 1-Pyrenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.076300000000002 | RDKit |
| 4.0763 | RDKit | |
| Molar Refractivity | 76.06880000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 232.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 232.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H12O.
