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1-Methoxypyrene
CAS: 34246-96-3 | C17H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34246-96-3
Molecular Formula:
C17H12O
Molecular Mass:
232.28 g/mol
Names and Synonyms:
1-Methoxypyrene
Pyrene, 1-methoxy-
1-Methoxypyrene
3-Methoxypyrene
1-Hydroxypyrene methyl ether
Identifiers:
SMILES:
COc1ccc2ccc3cccc4ccc1c2c34
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
Key Properties
Melting Point
128-129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.28 g/mol | CAS Common Chemistry |
| 232.28199999999998 g/mol | RDKit | |
| 232.088815004 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 |
| Molar Refractivity | 76.69800000000005 | RDKit |
