S-1-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate
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S-1-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate
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CAS No:
461642-78-4
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Formula:
C17H32O2S3
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Chemical Name:
S-1-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate
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Synonyms:
Propanoic acid,2-[[(dodecylthio)thioxomethyl]thio]-2-methyl-;2-[[(Dodecylthio)thioxomethyl]thio]-2-methylpropanoic acid;2-[(Dodecylsulfanyl)carbonothioyl]sulfanyl]-2-methylpropanoic acid;2-(Dodecylsulfanylthiocarbonylsulfanyl)-2-methylpropionic acid;S-1-Dodecyl S′-(α,α-dimethylacetic acid) trithiocarbonate;2-[Dodecylthio(thiocarbonyl)thio]-2-methylpropionic acid;2-(Dodecylthiocarbonothioylthio)-2-methylpropionic acid;2-Methyl-2-[(dodecylsulfanylthiocarbonyl)sulfanyl]propanoic acid;2-(Dodecylthiocarbonothioylthio)-2-methylpropanoic acid;S-1-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate;DDATC;S-1-Dodecyl-S′-(α,α-dimethyl-α′′-acetic acid) trithiocarbonate;S-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate;1605346-99-3
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CAS No:
S-1-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate Basic Attributes
364.621
364.63
1312995-182-4
DTXSID50467083
Characteristics
120
8
pale yellow solid
1.083g/cm3
60-61 °C @ Solvent: Hexane
505.984ºC at 760 mmHg
259.81ºC
1.54
2-8°C
Safety Information
NONH for all modes of transport
3
36/37/38
26
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
S-1-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate Use and Manufacturing
Dodecylmercaptan (0.1 mole), and Aliquot 336 (0.004 mole) was dissolved in 48 g acetone. 50percent sodium hydroxide solution (0.105 mole) was added, followed by dropwise addition of carbon disufide (0-1 mole) in 10 g acetone solution. The media turned from colorless to yellow. After 20 min., chloroform (0.15 mole) was added followed by dropwise addition of 50percent NaOH (0.5 mole) and 5 g NaOH beads. The rxn was stirred at 15-20o C. overnight, filtered and the sol. was rinsed with acetone. The acetone layer was concentrated to dryness. The mass was dissolved in water, acidified with concentrated HCl to precipitate the product, rinsed with water to collect the yellow solid. The solid was dissolved in 350 ml hexanes. The solution was dried over magnesium sulfate and filtered. The organic solution was cooled to precipitate the product as yellow flakes. Yield is 85percent.2-(Dodecylthiocarbonothioylthio)-2-methylpropanoic acid wassynthesized and purified by a literature method[16]. In a 300-mLthree-necked flask, tripotassium phosphate (4.61 g, 21.7 mmol)and 1-dodecanethiol (6.00 g, 29.7 mmol) were dissolved in acetone(90 mL) and stirred for 10 min. Carbon disulfide (6.18 g, 81.3 mmol)was added and the solution was stirred for 10 min 2-Bromoisobutyric acid (4.50 g, 27.0 mmol) was added and the system was stirred for 13 h at room temperature under a nitrogenflow.The reaction mixture was extracted into dichloromethane from 1 Mhydrochloric acid and washed with water and brine. A bright yellow solid was collected by evaporation and 4.28 g (yield: 43percent) of the final solid product was obtained after silica gel column chromatography using a 1: 4 mixture of ethyl acetate and hexane.
RAFT reagent is commonly used in the polymerization of styrene, acrylate and acrylamide monomers.
Computed Properties
Molecular Weight:364.6
XLogP3:8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:15
Exact Mass:364.15644378
Monoisotopic Mass:364.15644378
Topological Polar Surface Area:120
Heavy Atom Count:22
Complexity:317
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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S-1-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate
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