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1-(2-Thienyl)-1-Butanone
CAS: 5333-83-5 | C8H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5333-83-5
Molecular Formula:
C8H10OS
Molecular Mass:
154.23 g/mol
Names and Synonyms:
1-(2-Thienyl)-1-Butanone
1-Butanone, 1-(2-thienyl)-
Ketone, propyl 2-thienyl
1-(2-Thienyl)-1-butanone
2-Butyrylthiophene
2-Butanoylthiophene
1-(2-Thienyl)butan-1-one
NSC 2350
1-(Thien-2-yl)butanone
1-(Thiophen-2-yl)butan-1-one
Identifiers:
SMILES:
CCCC(=O)c1cccs1
InChI:
InChI=1S/C8H10OS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
Key Properties
Boiling Point
123-124 °C @ Press: 25 Torr
CAS Common Chemistry
Density
1.07 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 | 154.23 g/mol | CAS Common Chemistry |
| 154.23399999999995 g/mol | RDKit | |
| 154.04523594 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0730 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 123-124 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1SC=CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10OS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXHIINNJOGKPLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Thienyl)-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.730900000000001 | RDKit |
| Molar Refractivity | 43.557500000000026 | RDKit |
