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Molecule
2-Octylthiophene
CAS: 880-36-4 · C12H20S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 880-36-4
- Molecular Formula
- C12H20S
- Molecular Mass
- 196.36 g/mol
Identifiers
CAS Registry Number
880-36-4
SMILES
CCCCCCCCc1cccs1
InChI Key
GIFWAJGKWIDXMY-UHFFFAOYSA-N
InChI
InChI=1S/C12H20S/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3
Names and Synonyms
- 2-Octylthiophene Systematic Name
- Thiophene, 2-octyl- Synonym
- 2-Octylthiophene Synonym
- 2-n-Octylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.36 g/mol | CAS Common Chemistry |
| 196.35900000000004 g/mol | RDKit | |
| 196.359 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.934 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | S1C=CC=C1CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H20S/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GIFWAJGKWIDXMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44.22 °C | CAS Common Chemistry |
| Name | 2-Octylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.651100000000004 | RDKit |
| 4.6511 | RDKit | |
| Molar Refractivity | 61.39900000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 196.12857164 g/mol | RDKit |
| Boiling Point | 180 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 196.36 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
