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| CAS No.: | 75-33-2 |
|---|---|
| Name: | 2-Propanethiol |
| Article Data: | 43 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H8S |
| Molecular Weight: | 76.1625 |
| Synonyms: | 1-Methylethanethiol;2-Mercaptopropane;2-Propylmercaptan;Isopropanethiol;Isopropyl mercaptan;Isopropylthiol;NSC 87537;i-Propylthiol;propane-2-thiol; |
| EINECS: | 200-861-4 |
| Density: | 0.82 g/cm3 |
| Melting Point: | -131 °C(lit.) |
| Boiling Point: | 55.8 °C at 760 mmHg |
| Flash Point: | -34 °C |
| Solubility: | slightly soluble in water |
| Appearance: | Colorless liquid |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 11-36/37/38-36/38 |
| Safety: | 16-26-9-37/39-33 |
| Transport Information: | UN 2402 3/PG 2 |
| PSA: | 38.80000 |
| LogP: | 1.32460 |
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- 4253-89-8
diisopropyl sulfide
- 123-38-6
propionaldehyde
A
- 2432-47-5
S-isopropyl thiol-propionate
B
- 75-33-2
2-propanethiol
| Conditions | Yield |
|---|---|
| at 5℃; for 4h; Irradiation; | A 40% B 40% |
| Conditions | Yield |
|---|---|
| In neat (no solvent) under vac.,heated at 260 °C, 8 h,; GC; | A 8% B 22% C n/a D 17% |
| Conditions | Yield |
|---|---|
| at 215℃; |
| Conditions | Yield |
|---|---|
| With ethanol; water; potassium hydrosulfide |
| Conditions | Yield |
|---|---|
| With ethanol; potassium hydrosulfide |
- 187737-37-7
propene
- 13730-34-2
diethyltetrasulfane
A
- 625-80-9
diisopropylsulfide
B
- 925-89-3
Prop-1-en-1-thiol
C
- 75-33-2
2-propanethiol
| Conditions | Yield |
|---|---|
| at 180℃; |
| Conditions | Yield |
|---|---|
| With sulfur at 240℃; |
- 187737-37-7
propene
- 75-33-2
2-propanethiol
| Conditions | Yield |
|---|---|
| With sulfur | |
| With hydrogen sulfide | |
| With hydrogen sulfide; sulfur | |
| With hydrogen sulfide at 200℃; under 1875.19 Torr; Temperature; Pressure; |
| Conditions | Yield |
|---|---|
| With kieselguhr; nickel(II) sulfide; hydrogen sulfide at 250 - 300℃; | |
| With kieselguhr; nickel(II) sulfide; hydrogen sulfide at 250 - 300℃; |
| Conditions | Yield |
|---|---|
| With acetic acid; zinc | |
| With diethyl ether; sodium | |
| With phosphite radicals In water Rate constant; Mechanism; Irradiation; |
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Consensus Reports
Reported in EPA TSCA Inventory.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid, Poison (UN 1228); DOT Class: 6.1; Label: Poison, Flammable Liquid (UN 3071)
Specification
The IUPAC name of Isopropanethiol is propane-2-thiol. With the CAS registry number 75-33-2, it is also named as 1-Methylethanethiol. The product categorie is thiol flavor. It is colorless liquid with a strong skunk-like odor and is miscible with ethanol and ether, soluble in acetone, slightly soluble in water. It may liberate hydrogen sulfide when mixed with an acid. When heated to decomposition it emits highly toxic fumes of SOx. Additionally, Isopropanethiol is used as a solvent and organic synthesis intermediate. Besides, it must be sealed in the container and stored in a cool, dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.6; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 9.6; (6)ACD/BCF (pH 7.4): 9.6; (7)ACD/KOC (pH 5.5): 175.74; (8)ACD/KOC (pH 7.4): 175.65; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.428; (13)Molar Refractivity: 23.8 cm3; (14)Molar Volume: 92.4 cm3; (15)Polarizability: 9.43×10-24 cm3; (16)Surface Tension: 22.2 dyne/cm; (17)Enthalpy of Vaporization: 27.91 kJ/mol; (18)Vapour Pressure: 246 mmHg at 25°C; (19)Exact Mass: 76.034671; (20)MonoIsotopic Mass: 76.034671; (21)Topological Polar Surface Area: 1; (22)Heavy Atom Count: 4; (23)Complexity: 10.8.
Uses of Isopropanethiol: It reacts with 3-chloro-propene to get 3-isopropylsulfanyl-propene. This reaction needs reagent sodium hydroxide and solvent methanol at temperature of 0 °C. The reaction time is 1 hours. The yield is 90%.
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When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so people should keep it away from sources of ignition. And it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:SC(C)C
2. InChI:InChI=1/C3H8S/c1-3(2)4/h3-4H,1-2H3
3. InChIKey:KJRCEJOSASVSRA-UHFFFAOYAY
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 130gm/m3/1H (130000mg/m3) | BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0571940, |