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2-Propanethiol

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Name

2-Propanethiol

EINECS 200-861-4
CAS No. 75-33-2 Density 0.82 g/cm3
PSA 38.80000 LogP 1.32460
Solubility slightly soluble in water Melting Point -131 °C(lit.)
Formula C3H8S Boiling Point 55.8 °C at 760 mmHg
Molecular Weight 76.1625 Flash Point -34 °C
Transport Information UN 2402 3/PG 2 Appearance Colorless liquid
Safety 16-26-9-37/39-33 Risk Codes 11-36/37/38-36/38
Molecular Structure Molecular Structure of 75-33-2 (2-Propanethiol) Hazard Symbols FlammableF,IrritantXi
Synonyms

1-Methylethanethiol;2-Mercaptopropane;2-Propylmercaptan;Isopropanethiol;Isopropyl mercaptan;Isopropylthiol;NSC 87537;i-Propylthiol;propane-2-thiol;

Article Data 43

2-Propanethiol Synthetic route

4253-89-8

diisopropyl sulfide

123-38-6

propionaldehyde

A

2432-47-5

S-isopropyl thiol-propionate

B

75-33-2

2-propanethiol

Conditions
ConditionsYield
at 5℃; for 4h; Irradiation;A 40%
B 40%

Zn(2+)*2SC3H7(1-) = Zn(SC3H7)2

A

187737-37-7

propene

B

4253-89-8

diisopropyl sulfide

C

zinc sulfide

D

75-33-2

2-propanethiol

Conditions
ConditionsYield
In neat (no solvent) under vac.,heated at 260 °C, 8 h,; GC;A 8%
B 22%
C n/a
D 17%
828-26-2

hexamethyl-[1,3,5]trithiane

75-33-2

2-propanethiol

Conditions
ConditionsYield
at 215℃;
75-30-9

2-iodo-propane

75-33-2

2-propanethiol

Conditions
ConditionsYield
With ethanol; water; potassium hydrosulfide
75-30-9

2-iodo-propane

A

625-80-9

diisopropylsulfide

B

75-33-2

2-propanethiol

Conditions
ConditionsYield
With ethanol; potassium hydrosulfide
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
ConditionsYield
at 180℃;

A

534-25-8

1,2-dithiole-3-thione

B

75-33-2

2-propanethiol

Conditions
ConditionsYield
With sulfur at 240℃;
75-33-2

2-propanethiol

Conditions
ConditionsYield
With sulfur
With hydrogen sulfide
With hydrogen sulfide; sulfur
With hydrogen sulfide at 200℃; under 1875.19 Torr; Temperature; Pressure;

A

107-03-9

1-thiopropane

B

75-33-2

2-propanethiol

Conditions
ConditionsYield
With kieselguhr; nickel(II) sulfide; hydrogen sulfide at 250 - 300℃;
With kieselguhr; nickel(II) sulfide; hydrogen sulfide at 250 - 300℃;
4253-89-8

diisopropyl sulfide

75-33-2

2-propanethiol

Conditions
ConditionsYield
With acetic acid; zinc
With diethyl ether; sodium
With phosphite radicals In water Rate constant; Mechanism; Irradiation;

2-Propanethiol Consensus Reports

Reported in EPA TSCA Inventory.

2-Propanethiol Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid, Poison (UN 1228); DOT Class: 6.1; Label: Poison, Flammable Liquid (UN 3071)

2-Propanethiol 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%.

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,

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