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Molecule
1-Methylpyrene
CAS: 2381-21-7 · C17H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2381-21-7
- Molecular Formula
- C17H12
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
2381-21-7
SMILES
Cc1ccc2ccc3cccc4ccc1c2c34
InChI Key
KBSPJIWZDWBDGM-UHFFFAOYSA-N
InChI
InChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
Names and Synonyms
- 1-Methylpyrene Systematic Name
- Pyrene, 1-methyl- Synonym
- 1-Methylpyrene Synonym
- 3-Methylpyrene Synonym
- NSC 90776 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.283 g/mol | RDKit | |
| Canonical SMILES | C=1C=C2C=CC3=CC=C(C=4C=CC(C1)=C2C34)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBSPJIWZDWBDGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-71 °C | CAS Common Chemistry |
| Name | 1-Methylpyrene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.892420000000002 | RDKit |
| 4.8924 | RDKit | |
| Molar Refractivity | 74.88300000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 216.093900384 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
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MW = 216.28 g/mol. Edit any field — others recompute live.
