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Molecule
4,8-Bis[(2-Ethylhexyl)Oxy]Benzo[1,2-B:4,5-B′]Dithiophene
CAS: 1160823-77-7 · C26H38O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1160823-77-7
- Molecular Formula
- C26H38O2S2
- Molecular Mass
- 446.72 g/mol
Identifiers
CAS Registry Number
1160823-77-7
SMILES
CCCCC(CC)COc1c2ccsc2c(OCC(CC)CCCC)c2ccsc12
InChI Key
HATOWNJGYIVNBU-UHFFFAOYSA-N
InChI
InChI=1S/C26H38O2S2/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
Names and Synonyms
- 4,8-Bis[(2-Ethylhexyl)Oxy]Benzo[1,2-B:4,5-B′]Dithiophene Systematic Name
- Benzo[1,2-b:4,5-b′]dithiophene, 4,8-bis[(2-ethylhexyl)oxy]- Synonym
- 4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene Synonym
- 4,8-Bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b′]dithiophene Synonym
- 4,8-Diethylhexyloxybenzo[1,2-b:3,4-b]dithiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.72 g/mol | CAS Common Chemistry |
| 446.7220000000003 g/mol | RDKit | |
| 446.722 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=2SC=CC2C(OCC(CC)CCCC)=C3SC=CC13)CC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H38O2S2/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HATOWNJGYIVNBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 9.306399999999998 | RDKit |
| 9.3064 | RDKit | |
| Molar Refractivity | 134.81 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| Exact Mass | 446.231322456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 446.72 g/mol. Edit any field — others recompute live.
