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Molecule
1-Pyrenecarboxaldehyde
CAS: 3029-19-4 · C17H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3029-19-4
- Molecular Formula
- C17H10O
- Molecular Mass
- 230.27 g/mol
Identifiers
CAS Registry Number
3029-19-4
SMILES
O=Cc1ccc2ccc3cccc4ccc1c2c34
InChI Key
RCYFOPUXRMOLQM-UHFFFAOYSA-N
InChI
InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H
Names and Synonyms
- 1-Pyrenecarboxaldehyde Synonym
- 1-Pyrenecarboxaldehyde Synonym
- 3-Pyrenecarboxaldehyde Synonym
- 3-Formylpyrene Synonym
- 3-Pyrenylaldehyde Synonym
- 3-Pyrenealdehyde Synonym
- 1-Formylpyrene Synonym
- 1-Pyrenealdehyde Synonym
- 1-Pyrenecarbaldehyde Synonym
- NSC 30811 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.27 g/mol | CAS Common Chemistry |
| 230.266 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34 | CAS Common Chemistry |
| InChI | InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=RCYFOPUXRMOLQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126 °C | CAS Common Chemistry |
| Name | 1-Pyrenecarboxaldehyde | 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 | 17.07 Ų | RDKit |
| LogP | 4.396500000000002 | RDKit |
| 4.3965 | RDKit | |
| Molar Refractivity | 75.53350000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 230.07316494 g/mol | RDKit |
| Boiling Point | 287 °C @ 17 Torr | CAS Common Chemistry |
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 = 230.27 g/mol. Edit any field — others recompute live.
