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Molecule
Embelin
CAS: 550-24-3 · C17H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 550-24-3
- Molecular Formula
- C17H26O4
- Molecular Mass
- 294.39 g/mol
Identifiers
CAS Registry Number
550-24-3
SMILES
CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChI Key
IRSFLDGTOHBADP-UHFFFAOYSA-N
InChI
InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
Names and Synonyms
- Embelin Common Name
- 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl- Synonym
- p-Benzoquinone, 2,5-dihydroxy-3-undecyl- Synonym
- Embelin Synonym
- 2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione Synonym
- Embelic acid Synonym
- Emberine Synonym
- NSC 91874 Synonym
- 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone Synonym
- 2,5-Dihydroxy-3-undecylcyclohexa-2,5-dien-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.39 g/mol | CAS Common Chemistry |
| 294.391 g/mol | RDKit | |
| Density | 0.27 g/cm³ | CAS Common Chemistry |
| 0.27 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Embelin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(O)C(=O)C(=C1O)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRSFLDGTOHBADP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142.5 °C | CAS Common Chemistry |
| Name | Embelin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 4.313100000000002 | RDKit |
| 4.3131 | RDKit | |
| 4.16 | chempirical lib | |
| Molar Refractivity | 82.22460000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 294.183109312 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
160
140
120
100
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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.
External Resources
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MW = 294.39 g/mol; density = 0.270 g/mL. Edit any field — others recompute live.
