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3-(9-Anthracenyl)-2-Propenal
CAS: 38982-12-6 | C17H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38982-12-6
Molecular Formula:
C17H12O
Molecular Mass:
232.28 g/mol
Names and Synonyms:
3-(9-Anthracenyl)-2-Propenal
2-Propenal, 3-(9-anthracenyl)-
3-(9-Anthracenyl)-2-propenal
9-Anthraceneacrolein
9-Anthracenacrolein
3-(9-Anthryl)acrolein
Identifiers:
SMILES:
O=CC=Cc1c2ccccc2cc2ccccc12
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
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 |
| 232.282 g/mol | RDKit | |
| 232.088815004 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 |
| Molar Refractivity | 76.55200000000004 | RDKit |
