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1-Butanethiol
CAS: 109-79-5 | C4H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-79-5
Molecular Formula:
C4H10S
Molecular Mass:
90.19 g/mol
Names and Synonyms:
1-Butanethiol
1-Butanethiol
n-Butyl mercaptan
n-Butyl thioalcohol
Thiobutyl alcohol
Butyl mercaptan
Butylthiol
n-Butanethiol
1-Butyl mercaptan
Butanethiol
n-Butylthiol
1-Mercaptobutane
n-Butane-1-thiol
Identifiers:
SMILES:
CCCCS
InChI:
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
Key Properties
Boiling Point
98.4 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-115.7 °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 | 90.19 g/mol | CAS Common Chemistry |
| 90.19099999999999 g/mol | RDKit | |
| 90.05032132 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8337 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Butanethiol | CAS Common Chemistry |
| Boiling Point | 98.4 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | SCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -115.7 °C | CAS Common Chemistry |
| Name | Butanethiol | CAS Common Chemistry |
| 1-Butanethiol | CAS Common Chemistry | |
| Heavy Atom Count | 5 | 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 | 1.7163 | RDKit |
| Molar Refractivity | 28.76099999999999 | RDKit |
