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Molecule
3-Hexylthiophene
CAS: 1693-86-3 · C10H16S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1693-86-3
- Molecular Formula
- C10H16S
- Molecular Mass
- 168.30 g/mol
Identifiers
CAS Registry Number
1693-86-3
SMILES
CCCCCCc1ccsc1
InChI Key
JEDHEMYZURJGRQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H16S/c1-2-3-4-5-6-10-7-8-11-9-10/h7-9H,2-6H2,1H3
Names and Synonyms
- 3-Hexylthiophene Systematic Name
- Thiophene, 3-hexyl- Synonym
- 3-Hexylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.30 g/mol | CAS Common Chemistry |
| 168.30499999999998 g/mol | RDKit | |
| 168.305 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.93728 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S1C=CC(=C1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16S/c1-2-3-4-5-6-10-7-8-11-9-10/h7-9H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEDHEMYZURJGRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -55.54 °C | CAS Common Chemistry |
| Name | 3-Hexylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.8709000000000033 | RDKit |
| 3.8709 | RDKit | |
| Molar Refractivity | 52.165000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 168.097271512 g/mol | RDKit |
| Boiling Point | 229.64 °C @ 760 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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Quick conversion
MW = 168.30 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16S.
