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| CAS No.: | 1866-16-6 |
|---|---|
| Name: | S-BUTYRYLTHIOCHOLINE IODIDE |
| Molecular Structure: | |
|
|
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| Formula: | C9H20INOS |
| Molecular Weight: | 317.234 |
| Synonyms: | N,N,N-Trimethyl-2-[(1-oxobutyl)thio]-ethanaminiuiodide; |
| EINECS: | 217-475-7 |
| Density: | 1.3969 (estimate) |
| Melting Point: | 171-174 ºC |
| Solubility: | almost transparency |
| Appearance: | white crystals or crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 42.37000 |
| LogP: | -1.24350 |
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Chemistry
Uses
Production
Toxicity Data With Reference
Safety Profile
Specification
The Ethanaminium,N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1:1), with the CAS registry number 1866-16-6, is also known as N,N,N-Trimethyl-2-[(1-oxobutyl)thio]-ethanaminiuiodide. It belongs to the product categories of Ammonium Iodides (Quaternary); Quaternary Ammonium Compounds. Its EINECS registry number is 217-475-7. This chemical's molecular formula is C9H20INOS and molecular weight is 317.2307. What's more, its IUPAC name is 2-Butanoylsulfanylethyl(trimethyl)azanium iodide.
Physical properties about Ethanaminium,N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1:1) are: (1)#H bond acceptors: 2; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 5; (4)Polar Surface Area: 42.37 Å2.When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: [I-].C[N+](C)(C)C(C)SC(=O)CCC
(2) InChI: InChI=1/C9H20NOS.HI/c1-6-7-9(11)12-8(2)10(3,4)5;/h8H,6-7H2,1-5H3;1H/q+1;/p-1
(3) InChIKey: IYNXNSQJLCWMOU-REWHXWOFAW