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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
Names and Synonyms:
3-Hexylthiophene
Thiophene, 3-hexyl-
3-Hexylthiophene
Identifiers:
SMILES:
CCCCCCc1ccsc1
InChI:
InChI=1S/C10H16S/c1-2-3-4-5-6-10-7-8-11-9-10/h7-9H,2-6H2,1H3
Key Properties
Boiling Point
229.64 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-55.54 °C
CAS Common Chemistry
Density
0.94 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.30 g/mol | CAS Common Chemistry |
| 168.30499999999998 g/mol | RDKit | |
| 168.097271512 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.93728 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 229.64 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 52.165000000000035 | RDKit |
