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CAS No.: | 870-23-5 |
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Name: | Allyl mercaptan |
Article Data: | 44 |
Molecular Structure: | |
Formula: | C3H6S |
Molecular Weight: | 74.1466 |
Synonyms: | 1-Propene-3-thiol;Allylthiol;NSC 6744;2-Propene-1-thiol; |
EINECS: | 212-792-7 |
Density: | 0.85 g/cm3 |
Melting Point: | 175-176 °C(Solv: benzene (71-43-2)) |
Boiling Point: | 68.4 °C at 760 mmHg |
Flash Point: | 21.1 °C |
Appearance: | colourless to faintly yellow-brown liquid |
Hazard Symbols: | F |
Risk Codes: | 11 |
Safety: | 16-33-9 |
Transport Information: | UN 1228 3/PG 2 |
PSA: | 38.80000 |
LogP: | 1.10220 |
Conditions | Yield |
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With indium; ammonium chloride In ethanol for 1h; Reduction; Heating; | 95% |
With magnesium In methanol; benzene for 1.66667h; Ambient temperature; | 83% |
Conditions | Yield |
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With sodium hydrogen sulfide monohydrate; diallyl disulphide; N-benzyl-N,N,N-triethylammonium chloride In water; xylene at -2 - 40℃; for 10h; Product distribution / selectivity; Inert atmosphere; | 94.19% |
With hydrogenchloride; sodium hydrogen sulfide; tetrabutylammomium bromide In water; toluene at 40℃; for 3h; pH=9.5; Solvent; Reagent/catalyst; | 91.3% |
With sodium hydrogen sulfide monohydrate; N-benzyl-N,N,N-triethylammonium chloride In water; xylene at -2 - 40℃; for 10h; Inert atmosphere; | 83.92% |
With hydrosulfide anion In gas Thermodynamic data; reaction efficiency; |
S-allyl ethanethioate
prop-2-ene-1-thiol
Conditions | Yield |
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With sodium methylate In methanol at 0℃; for 0.333333h; | 94% |
With sodium hydroxide In acetone Ambient temperature; | |
Stage #1: S-allyl ethanethioate With methanol; sodium methylate at 0℃; for 0.333333h; Stage #2: pH=7; | 94 %Spectr. |
Conditions | Yield |
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With potassium hydrosulfide |
dithiocarbamic acid allyl ester
prop-2-ene-1-thiol
Conditions | Yield |
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With sodium hydroxide |
S-allyl-N,N'-diphenyl-isothiourea
prop-2-ene-1-thiol
Conditions | Yield |
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beim Erhitzen ueber den Schmelzpunkt; |
Conditions | Yield |
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With hydrogen sulfide; thorium dioxide at 300 - 360℃; |
Conditions | Yield |
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With ethanol; potassium hydrosulfide | |
With thiourea In ethanol for 1h; Substitution; Heating; | |
With thiourea In ethanol for 1h; Heating; | |
With sodium hydrogensulfide In dichloromethane | |
With sodium hydrogensulfide In dichloromethane |
Conditions | Yield |
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With water durch anschliessendes Verseifen des Reaktionsprodukts mit siedender 5n-Natronlauge; |
S allyl S-methyl dithiocarbonate
prop-2-ene-1-thiol
Conditions | Yield |
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With ethanolamine |
The IUPAC name of Allyl mercaptan is prop-2-ene-1-thiol. With the CAS registry number 870-23-5, it is also named as 2-Propene-1-thiol. The product's categories are API Intermediates; Thiol Flavor. It is colourless to faintly yellow-brown liquid which is slightly soluble in water, soluble in ethanol, ether and oils. In addition, this chemical is stable, but incompatible with strong bases, strong oxidizing agents, reactive metals. The pure product exists in onion and garlic. What's more, it should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): 1.5; (5)ACD/BCF (pH 5.5): 8.23; (6)ACD/BCF (pH 7.4): 8.19; (7)ACD/KOC (pH 5.5): 157.28; (8)ACD/KOC (pH 7.4): 156.59; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.453; (13)Molar Refractivity: 23.56 cm3; (14)Molar Volume: 87.1 cm3; (15)Polarizability: 9.34×10-24 cm3; (16)Surface Tension: 23.6 dyne/cm; (17)Enthalpy of Vaporization: 29.73 kJ/mol; (18)Vapour Pressure: 152 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 74.019021; (21)MonoIsotopic Mass: 74.019021; (22)Topological Polar Surface Area: 1; (23)Heavy Atom Count: 4; (24)Complexity: 17.2.
Preparation of Allyl mercaptan: It can be obtained by diallyldisulfane. This reaction needs reagent Mg and solvent methanol and benzene at ambient temperature. The reaction time is 100 min. The yield is 83%.
Uses of Allyl mercaptan: It is used as food flavor. And it can react with propenal to get 3-allylsulfanyl-propionaldehyde. This reaction needs reagent Na.
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 keep container in a well-ventilated place. Take precautionary measures against static discharges.
People can use the following data to convert to the molecule structure.
1. SMILES:C=CCS
2. InChI:InChI=1/C3H6S/c1-2-3-4/h2,4H,1,3H2
3. InChIKey:ULIKDJVNUXNQHS-UHFFFAOYAT