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Molecule
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 Mass
- 140.25 g/mol
Identifiers
CAS Registry Number
1455-20-5
SMILES
CCCCc1cccs1
InChI Key
MNDZHERKKXUTOE-UHFFFAOYSA-N
InChI
InChI=1S/C8H12S/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
Names and Synonyms
- 2-Butylthiophene Synonym
- Thiophene, 2-butyl- Synonym
- 2-Butylthiophene Synonym
- 2-n-Butylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.25 g/mol | CAS Common Chemistry |
| 140.25099999999998 g/mol | RDKit | |
| 140.251 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9554 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 181.5 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=CC=C1CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12S/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MNDZHERKKXUTOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.090700000000002 | RDKit |
| 3.0907 | RDKit | |
| Molar Refractivity | 42.931000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 140.065971384 g/mol | RDKit |
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 = 140.25 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
