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5-Ethyl-2-Thiophenecarboxaldehyde
CAS: 36880-33-8 | C7H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36880-33-8
Molecular Formula:
C7H8OS
Molecular Weight:
140.20699999999997 g/mol
Names and Synonyms:
5-Ethyl-2-Thiophenecarboxaldehyde
5-Ethylthiophene-2-carbaldehyde
5-Ethyl-2-thiophenecarboxaldehyde
2-Thiophenecarboxaldehyde, 5-ethyl-
Identifiers:
SMILES:
CCc1ccc(C=O)s1
InChI:
InChI=1S/C7H8OS/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.20699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.123 | RDKit |
| molecular_mass | 140.21 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database |
| cas-boiling-point | 117-119 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=1SC(=CC1)CC None | Legacy Database |
| cas-density | 1.117 g/cm3 @ Temp: 419 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8OS/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CLQXZICUPGZTPE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Ethyl-2-thiophenecarboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.08450000000001 | RDKit |
