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2-Butylthiophene
CAS: 1455-20-5 | C8H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1455-20-5
Molecular Formula:
C8H12S
Molecular Weight:
140.25099999999998 g/mol
Names and Synonyms:
2-Butylthiophene
Thiophene, 2-butyl-
2-Butylthiophene
2-n-Butylthiophene
Identifiers:
SMILES:
CCCCc1cccs1
InChI:
InChI=1S/C8H12S/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.25 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 181.5 °C None | Legacy Database |
| cas-canonical-smile | S1C=CC=C1CCCC None | Legacy Database |
| cas-density | 0.9554 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12S/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MNDZHERKKXUTOE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Butylthiophene None | Legacy Database |
| LogP | 3.090700000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.25099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.065971384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.931000000000026 | RDKit |
