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Molecule
3-(9-Anthracenyl)-2-Propenal
CAS: 38982-12-6 · C17H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38982-12-6
- Molecular Formula
- C17H12O
- Molecular Mass
- 232.28 g/mol
Identifiers
CAS Registry Number
38982-12-6
SMILES
O=CC=Cc1c2ccccc2cc2ccccc12
InChI Key
NLHDGEXLFCDTHQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H12O/c18-11-5-10-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17/h1-12H
Names and Synonyms
- 3-(9-Anthracenyl)-2-Propenal Synonym
- 2-Propenal, 3-(9-anthracenyl)- Synonym
- 3-(9-Anthracenyl)-2-propenal Synonym
- 9-Anthraceneacrolein Synonym
- 9-Anthracenacrolein Synonym
- 3-(9-Anthryl)acrolein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.28 g/mol | CAS Common Chemistry |
| 232.282 g/mol | RDKit | |
| Canonical SMILES | O=CC=CC=1C=2C=CC=CC2C=C3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C17H12O/c18-11-5-10-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=NLHDGEXLFCDTHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(9-Anthracenyl)-2-propenal | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.2051000000000025 | RDKit |
| 4.2051 | RDKit | |
| Molar Refractivity | 76.55200000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 232.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
