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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 Weight:
154.27799999999996 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.27799999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.081621448 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 3.480800000000002 | RDKit |
| molecular_mass | 154.28 g/mol | Legacy Database | |
| density | 0.95 g/cm³ | Legacy Database | |
| cas-boiling-point | 118-120 °C @ Press: 12 Torr | Legacy Database | |
| cas-canonical-smile | S1C=CC=C1CCCCC | Legacy Database | |
| cas-density | 0.947 g/cm3 @ Temp: 18.7 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=NOYVOSGVFSEKPR-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -59.0 °C | Legacy Database | |
| cas-name | 2-Pentylthiophene | Legacy Database | |
| Molar | Molar Refractivity | 47.54800000000004 | RDKit |
