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Cas Database |
| Name |
2-Heptanethiol |
EINECS | N/A |
| CAS No. | 628-00-2 | Density | 0.834 g/cm3 |
| PSA | 38.80000 | LogP | 2.88500 |
| Solubility | N/A | Melting Point |
-141°C |
| Formula | C7H16S | Boiling Point | 165.4 °C at 760 mmHg |
| Molecular Weight | 132.27 | Flash Point | 43 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(?à)-2-Heptanethiol;2-Heptylmercaptan; |
Article Data | 6 |
2-Heptanethiol Synthetic route
- 76790-71-1
2-(acetylthio)heptane
- 628-00-2
heptane-2-thiol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In diethyl ether at -10 - 20℃; for 2h; | 82% |
| With lithium aluminium tetrahydride In diethyl ether at 0 - 20℃; for 2h; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With sodium hydrogensulfide In N,N-dimethyl-formamide at 80℃; for 2h; | 40% |
| Multi-step reaction with 2 steps 1: 84 percent / dimethylformamide / 2 h / 80 °C 2: 82 percent / LiAlH4 / diethyl ether / 2 h / -10 - 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 2 h / 80 °C / Inert atmosphere 2: lithium aluminium tetrahydride / diethyl ether / 2 h / 0 - 20 °C / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| at 180℃; im Rohr; |
| Conditions | Yield |
|---|---|
| at 180℃; bei 10.-stdg.Erhitzen im Rohr; |
- 18589-29-2
2-iodoheptane
- 628-00-2
heptane-2-thiol
| Conditions | Yield |
|---|---|
| With ethanol; potassium hydrosulfide |
| Conditions | Yield |
|---|---|
| With ethanol; potassium hydrosulfide zuletz bei Siedetemperatur; |
- 52390-72-4, 543-49-7
2-Heptanol
- 628-00-2
heptane-2-thiol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 76 percent / pyridine / 0 - 20 °C 2: 40 percent / NaHS*H2O / dimethylformamide / 2 h / 80 °C View Scheme | |
| Multi-step reaction with 3 steps 1: 76 percent / pyridine / 0 - 20 °C 2: 84 percent / dimethylformamide / 2 h / 80 °C 3: 82 percent / LiAlH4 / diethyl ether / 2 h / -10 - 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: HBr / 60 °C 2: alcohol; KSH / zuletz bei Siedetemperatur View Scheme | |
| Multi-step reaction with 2 steps 1: phosphorus; iodine 2: alcohol; potassium hydrosulfide View Scheme | |
| Multi-step reaction with 3 steps 1: pyridine / 0 - 20 °C / Inert atmosphere 2: N,N-dimethyl-formamide / 2 h / 80 °C / Inert atmosphere 3: lithium aluminium tetrahydride / diethyl ether / 2 h / 0 - 20 °C / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: diethyl ether 2: phosphorus; iodine 3: alcohol; potassium hydrosulfide View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: carbon dioxide; cyclohexylamine In dimethyl sulfoxide at 20℃; for 0.5h; Stage #2: heptane-2-thiol With triphenylphosphine; diethylazodicarboxylate In dimethyl sulfoxide at 20℃; for 4h; Further stages.; | 90% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon disulfide; heptane-2-thiol In dimethyl sulfoxide at 20℃; for 0.5h; Stage #2: cyclohexylmethanethiol With triphenylphosphine; diethylazodicarboxylate In dimethyl sulfoxide at 20℃; for 3h; Further stages.; | 90% |
2-Heptanethiol Specification
The 2-Heptanethiol, with the CAS registry number 628-00-2, is also known as Sulfide, (1-methylhexyl)-. This chemical's molecular formula is C7H16S and molecular weight is 132.26694. Its systematic name is called heptane-2-thiol.
Physical properties of 2-Heptanethiol: (1)ACD/LogP: 3.72; (2)ACD/LogD (pH 5.5): 3.72; (3)ACD/LogD (pH 7.4): 3.72; (4)ACD/BCF (pH 5.5): 396.08; (5)ACD/BCF (pH 7.4): 395.94; (6)ACD/KOC (pH 5.5): 2518.24; (7)ACD/KOC (pH 7.4): 2517.32; (8)#Freely Rotating Bonds: 5; (9)Index of Refraction: 1.446; (10)Molar Refractivity: 42.33 cm3; (11)Molar Volume: 158.5 cm3; (12)Surface Tension: 26.5 dyne/cm; (13)Density: 0.834 g/cm3; (14)Flash Point: 43 °C; (15)Enthalpy of Vaporization: 38.53 kJ/mol; (16)Boiling Point: 165.4 °C at 760 mmHg; (17)Vapour Pressure: 2.47 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: SC(C)CCCCC
(2)InChI: InChI=1/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
(3)InChIKey: DAZNOIJJVKASGS-UHFFFAOYAJ
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