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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 Mass:
104.22 g/mol
Names and Synonyms:
3-Methyl-1-Butanethiol
1-Butanethiol, 3-methyl-
3-Methyl-1-butanethiol
iso-Amyl mercaptan
Isoamyl sulfhydrate
2-Methyl-4-butanethiol
Isoamyl mercaptan
Isopentyl mercaptan
3-Methylbutanethiol
3-Methylbutyl mercaptan
Isopentylthiol
Isopentanethiol
3-Methylbutan-1-thiol
Identifiers:
SMILES:
CC(C)CCS
InChI:
InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
120 °C
CAS Common Chemistry
Density
0.83 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 | 104.22 g/mol | CAS Common Chemistry |
| 104.218 g/mol | RDKit | |
| 104.065971384 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8322 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | SCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GIJGXNFNUUFEGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1-butanethiol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9623000000000004 | RDKit |
| Molar Refractivity | 33.307999999999986 | RDKit |
