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Γ-Oxo-1-Pyrenebutyric Acid
CAS: 7499-60-7 | C20H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7499-60-7
Molecular Formula:
C20H14O3
Molecular Mass:
302.33 g/mol
Names and Synonyms:
Γ-Oxo-1-Pyrenebutyric Acid
1-Pyrenebutanoic acid, γ-oxo-
β-(1-Pyrenoyl)propionic acid
NSC 407628
γ-Oxo-1-pyrenebutyric acid
1-Pyrenebutyric acid, γ-oxo-
γ-Oxo-1-pyrenebutanoic acid
Identifiers:
SMILES:
O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChI:
InChI=1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)
Key Properties
Melting Point
183 °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 | 302.33 g/mol | CAS Common Chemistry |
| 302.32900000000006 g/mol | RDKit | |
| 302.094294308 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)C1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=AAJQTWWVKREOQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | γ-Oxo-1-pyrenebutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 4.631500000000003 | RDKit |
| Molar Refractivity | 91.34630000000006 | RDKit |
