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Molecule
1-Methoxypyrene
CAS: 34246-96-3 · C17H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34246-96-3
- Molecular Formula
- C17H12O
- Molecular Mass
- 232.28 g/mol
Identifiers
CAS Registry Number
34246-96-3
SMILES
COc1ccc2ccc3cccc4ccc1c2c34
InChI Key
CPPFVJLHDNOVTN-UHFFFAOYSA-N
InChI
InChI=1S/C17H12O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3
Names and Synonyms
- 1-Methoxypyrene Synonym
- Pyrene, 1-methoxy- Synonym
- 1-Methoxypyrene Synonym
- 3-Methoxypyrene Synonym
- 1-Hydroxypyrene methyl ether 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 | O(C1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H12O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPPFVJLHDNOVTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | 1-Methoxypyrene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.592600000000003 | RDKit |
| 4.5926 | RDKit | |
| Molar Refractivity | 76.69800000000005 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
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 = 232.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H12O.
