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1-Heptanethiol
CAS: 1639-09-4 | C7H16S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1639-09-4
Molecular Formula:
C7H16S
Molecular Mass:
132.27 g/mol
Names and Synonyms:
1-Heptanethiol
1-Heptanethiol
Heptyl mercaptan
n-Heptyl mercaptan
Heptylthiol
1-Mercaptoheptane
n-Heptanethiol
n-Heptylthiol
1-Heptylthiol
NSC 71119
Identifiers:
SMILES:
CCCCCCCS
InChI:
InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
Key Properties
Boiling Point
177 °C
CAS Common Chemistry
Melting Point
-43 °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 | 132.27 g/mol | CAS Common Chemistry |
| 132.27200000000002 g/mol | RDKit | |
| 132.097271512 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8399 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 177 °C | CAS Common Chemistry |
| Canonical SMILES | SCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VPIAKHNXCOTPAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -43 °C | CAS Common Chemistry |
| Name | 1-Heptanethiol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.886600000000002 | RDKit |
| Molar Refractivity | 42.612000000000016 | RDKit |
