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2-Pentylthiophene
CAS: 4861-58-9 | C9H14S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4861-58-9
Molecular Formula:
C9H14S
Molecular Mass:
154.28 g/mol
Names and Synonyms:
2-Pentylthiophene
Thiophene, 2-pentyl-
2-Pentylthiophene
2-n-Pentylthiophene
Identifiers:
SMILES:
CCCCCc1cccs1
InChI:
InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
Key Properties
Boiling Point
118-120 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
-59.0 °C
CAS Common Chemistry
Density
0.95 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 | 154.28 g/mol | CAS Common Chemistry |
| 154.27799999999996 g/mol | RDKit | |
| 154.081621448 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.947 g/cm3 @ Temp: 18.7 °C | CAS Common Chemistry | |
| Boiling Point | 118-120 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | S1C=CC=C1CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NOYVOSGVFSEKPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -59.0 °C | CAS Common Chemistry |
| Name | 2-Pentylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.480800000000002 | RDKit |
| Molar Refractivity | 47.54800000000004 | RDKit |
