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1-Nonanethiol
CAS: 1455-21-6 | C9H20S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1455-21-6
Molecular Formula:
C9H20S
Molecular Mass:
160.33 g/mol
Names and Synonyms:
1-Nonanethiol
1-Nonanethiol
Nonyl mercaptan
n-Nonyl mercaptan
Nonylthiol
n-Nonanethiol
n-Nonylthiol
Nonanethiol
1-Mercaptononane
NSC 5563
Identifiers:
SMILES:
CCCCCCCCCS
InChI:
InChI=1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
Key Properties
Boiling Point
220 °C
CAS Common Chemistry
Melting Point
-20.1 °C
CAS Common Chemistry
Density
0.84 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 | 160.33 g/mol | CAS Common Chemistry |
| 160.32600000000002 g/mol | RDKit | |
| 160.12857164 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8386 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | SCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVEZMVFBMOOHAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20.1 °C | CAS Common Chemistry |
| Name | 1-Nonanethiol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.6668000000000034 | RDKit |
| Molar Refractivity | 51.84600000000004 | RDKit |
