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Molecule
2-Pentyl-9,10-Anthracenedione
CAS: 13936-21-5 · C19H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13936-21-5
- Molecular Formula
- C19H18O2
- Molecular Mass
- 278.35 g/mol
Identifiers
CAS Registry Number
13936-21-5
SMILES
CCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChI Key
UMWZLYTVXQBTTE-UHFFFAOYSA-N
InChI
InChI=1S/C19H18O2/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20/h5-6,8-12H,2-4,7H2,1H3
Names and Synonyms
- 2-Pentyl-9,10-Anthracenedione Systematic Name
- 9,10-Anthracenedione, 2-pentyl- Synonym
- Anthraquinone, 2-pentyl- Synonym
- 2-Pentyl-9,10-anthracenedione Synonym
- β-Pentylanthraquinone Synonym
- 2-Amylanthraquinone Synonym
- 2-Pentylanthraquinone Synonym
- 2-Pentyl-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.35 g/mol | CAS Common Chemistry |
| 278.351 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=CC(=CC=C13)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O2/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20/h5-6,8-12H,2-4,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UMWZLYTVXQBTTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | 2-Pentyl-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.194700000000004 | RDKit |
| 4.1947 | RDKit | |
| Molar Refractivity | 82.97800000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 278.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 278.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H18O2.
