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Choline acetate (ester)

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Name

Choline acetate (ester)

EINECS N/A
CAS No. 51-84-3 Density g/cm3
PSA 26.30000 LogP 0.25570
Solubility N/A Melting Point N/A
Formula C7H16 N O2 Boiling Point °Cat760mmHg
Molecular Weight 146.21 Flash Point °C
Transport Information N/A Appearance N/A
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. Risk Codes N/A
Molecular Structure Molecular Structure of 51-84-3 ((2-acetoxyethyl)trimethylammonium) Hazard Symbols N/A
Synonyms

Cholineacetate (ester) (8CI); Choline, acetate (7CI); ACh; Acetyl choline ion;Acetylcholine; Acetylcholine cation; Acetylcholinium; Choline, acetyl-

Article Data 19

Choline acetate (ester) Synthetic route

123-41-1

cholin hydroxide

64-19-7

acetic acid

51-84-3

acetylcholine

Conditions
ConditionsYield
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
ConditionsYield
at 25.85℃; Rate constant;
74-88-4

methyl iodide

acetic acid-<2-dimethyl-amino-ethyl ester>

acetic acid-<2-dimethyl-amino-ethyl ester>

51-84-3

acetylcholine

Conditions
ConditionsYield
With diethyl ether Salze des O-Acetyl-cholins;
choline acetate

choline acetate

51-84-3

acetylcholine

Conditions
ConditionsYield
at 100℃;
127-17-3

2-oxo-propionic acid

choline acetate

choline acetate

51-84-3

acetylcholine

Conditions
ConditionsYield
With lead(IV) acetate; acetic acid at 20℃;
51-84-3

acetylcholine

107-43-7

betaine

Conditions
ConditionsYield
With potassium permanganate; sulfuric acid
51-84-3

acetylcholine

123-41-1

cholin hydroxide

Conditions
ConditionsYield
bei der Spaltung durch ein im Presssaft aus Schweineduenndarm enthaltenes Enzym;
51-84-3

acetylcholine

A

62-49-7

choline

B

64-19-7

acetic acid

Conditions
ConditionsYield
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
ConditionsYield
in alkal.Loesung;
51-84-3

acetylcholine

62-49-7

choline

Conditions
ConditionsYield
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;

Choline acetate (ester) Chemical Properties

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

Choline acetate (ester) 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.

Choline acetate (ester) Safety Profile

Safety Information of Choline acetate (ester) (CAS NO. 51-84-3):
RIDADR: 1760
HazardClass: 8
PackingGroup: II
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.

Choline acetate (ester) 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 .

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