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3-Methyl-1-Butanethiol
CAS: 541-31-1 | C5H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-31-1
Molecular Formula:
C5H12S
Molecular Weight:
104.218 g/mol
Names and Synonyms:
3-Methyl-1-Butanethiol
3-Methylbutan-1-thiol
Isopentanethiol
Isopentylthiol
3-Methylbutyl mercaptan
3-Methylbutanethiol
Isopentyl mercaptan
Isoamyl mercaptan
2-Methyl-4-butanethiol
Isoamyl sulfhydrate
iso-Amyl mercaptan
3-Methyl-1-butanethiol
1-Butanethiol, 3-methyl-
Identifiers:
SMILES:
CC(C)CCS
InChI:
InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 104.22 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| cas-boiling-point | 120 °C None | Legacy Database |
| cas-canonical-smile | SCCC(C)C None | Legacy Database |
| LogP | 1.9623000000000004 | RDKit |
| cas-density | 0.8322 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GIJGXNFNUUFEGH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methyl-1-butanethiol None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.218 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.065971384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.307999999999986 | RDKit |
