ChemicalBook--->CAS DataBase List--->1866-16-6

1866-16-6

1866-16-6 Structure

1866-16-6 Structure
IdentificationMore
[Name]

S-BUTYRYLTHIOCHOLINE IODIDE
[CAS]

1866-16-6
[Synonyms]

(2-MERCAPTOETHYL)TRIMETHYLAMMONIUM IODIDE BUTYRATE
BUTYRYLTHIOCHOLINE IODIDE
N-BUTYRYLTHIOCHOLINE IODIDE
S-BUTYRYLTHIOCHOLINE IODIDE
S-N-BUTYRYLTHIOCHOLINE IODIDE
n,n,n-trimethyl-2-[(1-oxobutyl)thio]-ethanaminiuiodide
(propylcarbonylthioethyl)trimethylammonium iodide
S-BUTYRYLTHIOCHOLINE IODIDE CRYSTALLINE
Ethanaminium, N,N,N-trimethyl-2-(1-oxobutyl)thio-, iodide
[EINECS(EC#)]

217-475-7
[Molecular Formula]

C9H20INOS
[MDL Number]

MFCD00011845
[Molecular Weight]

317.23
[MOL File]

1866-16-6.mol
Chemical PropertiesBack Directory
[Appearance]

WHITE CRYSTALS OR CRYSTALLINE POWDER
[Melting point ]

171-174 °C(lit.)
[density ]

1.3969 (estimate)
[storage temp. ]

2-8°C
[form ]

Crystals or Crystalline Powder
[color ]

White
[Water Solubility ]

almost transparency
[Sensitive ]

Air & Moisture Sensitive & Hygroscopic
[BRN ]

3729509
[InChI]

InChI=1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
[InChIKey]

WEQAAFZDJROSBF-UHFFFAOYSA-M
[SMILES]

C(CSC(=O)CCC)[N+](C)(C)C.[I-]
[CAS DataBase Reference]

1866-16-6(CAS DataBase Reference)
[Storage Precautions]

Moisture sensitive
[EPA Substance Registry System]

Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1866-16-6)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
[WGK Germany ]

3
[F ]

1-8-10-13
[TSCA ]

Yes
[HS Code ]

29309090
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Ethanol-->Sodium hydroxide-->Hydrochloric acid-->Ethyl acetate-->Diethyl ether-->Dichloromethane-->Thionyl chloride-->Sodium bicarbonate-->Iodomethane-->Thiourea-->Butyryl chloride-->2-Dimethylaminoethanol-->Butyric anhydride-->2-DIMETHYLAMINOETHANETHIOL HYDROCHLORIDE-->Potassium thioacetate-->2-(DIMETHYLAMINO)ETHANETHIOL
Hazard InformationBack Directory
[Chemical Properties]

WHITE CRYSTALS OR CRYSTALLINE POWDER
[Uses]

A chromogenic substrate for cholinesterases.
[Synthesis]

Ethyl S-2-(dimethylamino)butyryl thiolate was dissolved in THF 3L. Under nitrogen protection, methyl iodide was added dropwise, and the process was maintained at an internal temperature of 20-30 °C. After the completion of the dropwise addition, the reaction was allowed to stand overnight at room temperature. TLC showed the reaction was complete. Filtered, washed with THF, and dried under reduced pressure at 30 ° C to give a white solidS-iodinated butyrylthiocholine.
S-BUTYRYLTHIOCHOLINE IODIDE
[Purification Methods]

Recrystallise S-butyryl thiocholine iodide from propan-1-ol and dry it in vacuo; store it in the dark under N2. The bromide has m 150o (from Me2CO) or m 140-143o (from butan-1-ol). [Gillis Chem Ind (London) 111 1957, Hansen Acta Chem Scand 11 537 1957, Beilstein 4 IV 1586.]
Spectrum DetailBack Directory
[Spectrum Detail]

S-BUTYRYLTHIOCHOLINE IODIDE(1866-16-6)MS
S-BUTYRYLTHIOCHOLINE IODIDE(1866-16-6)1HNMR
S-BUTYRYLTHIOCHOLINE IODIDE(1866-16-6)13CNMR
S-BUTYRYLTHIOCHOLINE IODIDE(1866-16-6)IR1
S-BUTYRYLTHIOCHOLINE IODIDE(1866-16-6)IR2
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

S-Butyrylthiocholine iodide, 98%(1866-16-6)
[Alfa Aesar]

S-Butyrylthiocholine iodide, 98%(1866-16-6)
[Sigma Aldrich]

1866-16-6(sigmaaldrich)
[TCI AMERICA]

Butyrylthiocholine Iodide,>99.0%(T)(1866-16-6)
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