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Molecule
Γ-Oxo-8-Fluoranthenebutanoic Acid
CAS: 519-95-9 · C20H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 519-95-9
- Molecular Formula
- C20H14O3
- Molecular Mass
- 302.33 g/mol
Identifiers
CAS Registry Number
519-95-9
SMILES
O=C(O)CCC(=O)c1ccc2c(c1)-c1cccc3cccc-2c13
InChI Key
QOBAOSCOLAGPKI-UHFFFAOYSA-N
InChI
InChI=1S/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)
Names and Synonyms
- Γ-Oxo-8-Fluoranthenebutanoic Acid Common Name
- 8-Fluoranthenebutanoic acid, γ-oxo- Synonym
- 8-Fluoranthenebutyric acid, γ-oxo- Synonym
- γ-Oxo-8-fluoranthenebutanoic acid Synonym
- SC 1674 Synonym
- Anchol Synonym
- β-(8-Fluoranthoyl)propionic acid Synonym
- β-(8-Fluoranthyloyl)propionic acid Synonym
- Fluorantyrone Synonym
- Gamma-Fluoranthen-8-yl-gamma-oxybutyric acid Synonym
- γ-Oxo-8-fluoranthenebutyric acid Synonym
- Zanchol Synonym
- Florantyrone Synonym
- Florantyron Synonym
- Bilyn Synonym
- Cistoplex Synonym
- Fluochol Synonym
- Idrobil Synonym
- Idroepar Synonym
- Kanchol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.33 g/mol | CAS Common Chemistry |
| 302.32900000000006 g/mol | RDKit | |
| 302.329 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)C1=CC=C2C3=CC=CC=4C=CC=C(C2=C1)C43 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=QOBAOSCOLAGPKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C | CAS Common Chemistry |
| Name | γ-Oxo-8-fluoranthenebutanoic 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 | 3 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 4.534700000000003 | RDKit |
| 4.5347 | RDKit | |
| Molar Refractivity | 89.57830000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 302.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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 = 302.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H14O3.
