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| CAS No.: | 51-84-3 |
|---|---|
| Name: | (2-acetoxyethyl)trimethylammonium |
| Molecular Structure: | |
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|
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| Formula: | C7H16 N O2 |
| Molecular Weight: | 146.21 |
| Synonyms: | Cholineacetate (ester) (8CI); Choline, acetate (7CI); ACh; Acetyl choline ion;Acetylcholine; Acetylcholine cation; Acetylcholinium; Choline, acetyl- |
| Density: | g/cm3 |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Safety: | Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx. See also CHOLINE and ESTERS. |
| PSA: | 26.30000 |
| LogP: | 0.25570 |
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| Conditions | Yield |
|---|---|
| in Gegenwart eines Enzyms aus Schweineduenndarm-Presssaft; | |
| In water at 20℃; for 24h; |
- 1421-89-2
2-(dimethylamino)ethyl acetate
- 24400-13-3
dimethyliodonium
A
- 51-84-3
acetylcholine
B
- 74-88-4
methyl iodide
| Conditions | Yield |
|---|---|
| at 25.85℃; Rate constant; |
| Conditions | Yield |
|---|---|
| With diethyl ether Salze des O-Acetyl-cholins; |
- 51-84-3
acetylcholine
| Conditions | Yield |
|---|---|
| at 100℃; |
| Conditions | Yield |
|---|---|
| With lead(IV) acetate; acetic acid at 20℃; |
| Conditions | Yield |
|---|---|
| With potassium permanganate; sulfuric acid |
| Conditions | Yield |
|---|---|
| bei der Spaltung durch ein im Presssaft aus Schweineduenndarm enthaltenes Enzym; |
| Conditions | Yield |
|---|---|
| Hydrolysis; | |
| With water; acetylcholinesterase In acetonitrile Inert atmosphere; Enzymatic reaction; |
- 51-84-3
acetylcholine
- 7722-84-1
dihydrogen peroxide
- 92-87-5
p,p'-diaminobiphenyl
- 1211-40-1
4-amino-4'-nitrobiphenyl
| Conditions | Yield |
|---|---|
| in alkal.Loesung; |
| Conditions | Yield |
|---|---|
| With acetylcholinesterase Enzyme kinetics; | |
| With acetylcholinesterase In aq. buffer at 37℃; pH=9; Temperature; pH-value; Concentration; Enzymatic reaction; | |
| With immobilized acetylcholinesterase Kinetics; Flow reactor; Enzymatic reaction; | |
| With water In aq. phosphate buffer; dimethyl sulfoxide Kinetics; Catalytic behavior; Reagent/catalyst; | |
| With acetylcholine esterase In aq. buffer at 37℃; Enzymatic reaction; |
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Chemistry
Molecular Structure of Choline acetate (ester) (CAS NO. 51-84-3):
EINECS: 200-128-9
IUPAC Name: 2-Acetyloxyethyl(trimethyl)azanium
Molecular Formula: C7H16NO2+
Molecular Weight: 146.207440 g/mol
XLogP3-AA: 0.2
H-Bond Donor: 0
H-Bond Acceptor: 2
Freely Rotating Bonds: 4
Canonical SMILES: CC(=O)OCC[N+](C)(C)C
InChI: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
Polar Surface Area: 26.3 Å2
Water Solubility: 1e+006 mg/L at 25 °C
BRN: 1764436
Toxicity Data With Reference
| 1. | scu-rat LD50:250 mg/kg | 27ZIAQ Drug Dosages in Laboratory Animals-A Handbook C.D. Barnes andL.G. Eltherington,Berkeley, CA.: Univ. of California Press,1973,29. | ||
| 2. | ivn-rat LD50:22 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 58 (1936),337. | ||
| 3. | orl-mus LD50:3000 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 58 (1936),337. | ||
| 4. | ipr-mus LD50:170 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 192 (1971),88. | ||
| 5. | scu-mus LD50:170 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 58 (1936),337. | ||
| 6. | ivn-mus LD50:11 mg/kg | ATXKA8 Archiv fuer Toxikologie. 29 (1972),39. | ||
| 7. | ivn-rbt LD50:300 µg/kg | 27ZIAQ Drug Dosages in Laboratory Animals-A Handbook C.D. Barnes andL.G. Eltherington,Berkeley, CA.: Univ. of California Press,1973,39. |
Safety Profile
Specification
Choline acetate (ester) with cas registry number of 51-84-3 is also called for (2-Acetoxyethyl)trimethylammonium ; 2-(Acetyloxy)-N,N,N-trimethylethanaminium ; 4-04-00-01446 (Beilstein Handbook Reference) ; ACh ; Acetyl choline cation ; Acetyl choline ion ; Acetylcholine ; Acetylcholinum ; Choline acetate ; Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl- ; Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl- (9CI) ; UNII-N9YNS0M02X .