CAS No.77-93-0,Triethyl citrate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	77-93-0
Name:	Triethyl citrate
Article Data:	31

Formula:	C₁₂H₂₀O₇
Molecular Weight:	276.287
Synonyms:	1,2,3-Propanetricarboxylicacid, 2-hydroxy-, triethyl ester (9CI);Citric acid, triethyl ester (6CI,7CI,8CI);Citroflex 2;Citroflex C 2;Citroflex EC;Citroflex SC 60;Citrofol A 1;Citrofol AI;Ethyl citrate;Eudraflex;Hydragen CAT;Morflex C 2;Morflex TEC;NSC 8907;
EINECS:	201-070-7
Density:	1.177 g/cm³
Melting Point:	-46 °C
Boiling Point:	294 °C at 760 mmHg
Flash Point:	95.4 °C
Solubility:	5.7 g/100 mL (25 °C) in water
Appearance:	clear liquid
Hazard Symbols:	Xn
Risk Codes:	20
Safety:	24/25
PSA:	99.13000
LogP:	0.18700

Synthetic route

: 64-17-5
ethanol

: 77-92-9
citric acid

: 77-93-0
citric acid triethyl ester

Conditions

Conditions	Yield
Stage #1: ethanol With dicyclohexyl-carbodiimide at 20℃; for 36h; Large scale; Stage #2: citric acid at 35℃; for 6h; Temperature; Autoclave; Large scale;	96%
With sulfonated graphene In neat (no solvent) at 90℃; for 4h;	94%
With boric acid; benzenesulfonic acid at 85 - 90℃; for 3h;	93.26%

: 105-50-0
diethyl 1,3-acetonedicarboxylate

: 109-94-4
formic acid ethyl ester

: 77-93-0
citric acid triethyl ester

Conditions

Conditions	Yield
With potassium hydroxide

: 64-17-5
ethanol

: 199341-50-9
((S)-4-Methoxycarbonylmethyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid

: 77-93-0
citric acid triethyl ester

Conditions

Conditions	Yield
With sodium ethanolate Ambient temperature; Yield given;

: 64-17-5
ethanol

: ((S)-4-Ethoxycarbonylmethyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid

: 77-93-0
citric acid triethyl ester

Conditions

Conditions	Yield
With triethylamine Heating; Yield given;

: 105-50-0
diethyl 1,3-acetonedicarboxylate

: 109-94-4
formic acid ethyl ester

KOH: KOH

: 77-93-0
citric acid triethyl ester

...Expand

: 109-94-4
formic acid ethyl ester

acetone-dicarboxylic acid-(1.3)-diethyl ester: acetone-dicarboxylic acid-(1.3)-diethyl ester

KOH: KOH

: 77-93-0
citric acid triethyl ester

...Expand

: 10026-13-8, 874483-75-7
phosphorus pentachloride

: 77-92-9
citric acid

A: 77-93-0
citric acid triethyl ester

B aconitic acid chloride: aconitic acid chloride

Conditions

Conditions	Yield
dann mit Alkohol;

...Expand

: 75-03-6
ethyl iodide

citrate silver: citrate silver

: 77-93-0
citric acid triethyl ester

Conditions

Conditions	Yield
at 100℃; in geschlossenem Rohr;

: 64-17-5
ethanol

: 77-92-9
citric acid

A: 4552-00-5
ethyl citrate

B: 101996-63-8
citric acid α,α'-diethyl ester

C: 77-93-0
citric acid triethyl ester

Conditions

Conditions	Yield
Amberlyst 15 at 25 - 120℃; for 7 - 16h; Product distribution / selectivity;

...Expand

: 144-16-1
5-oxo-1,3-dioxolan-4-ylidenedi(acetic acid)

: 77-93-0
citric acid triethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 86 percent / dimethoxypropane, Dowex 50WX4, MeOH / 24 h / Heating 2: pig liver esterase, aq. phosphate buffer pH=7, aq. NaOH / 2 h / Ambient temperature 3: EtONa / Ambient temperature View Scheme
Multi-step reaction with 3 steps 1: 85 percent / diethoxypropane, Dowex 50WX4, MeOH / 24 h / Heating 2: pig liver esterase, aq. phosphate buffer pH=7, aq. NaOH / 2 h / Ambient temperature 3: Et3N / Heating View Scheme

Raw Materials

105-50-0

77-92-9

64-17-5

75-03-6

144-16-1

109-94-4

77-89-4

67-56-1

Downstream Products

77-89-4

77-92-9

Total:188 Page 1 of 5 1 2 3 4 5 Next>>

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Triethyl citrate is triethyl 2-hydroxypropane-1,2,3-tricarboxylate. With the CAS registry number 77-93-0, it is also named as 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester. The product's categories are Functional Materials; Hydroxycarboxylic Acid Esters (Plasticizer); Plasticizer; Amino Ester. It is clear liquid which is soluble in most organic solvents and insoluble in oils. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 8.02; (6)ACD/BCF (pH 7.4): 8.02; (7)ACD/KOC (pH 5.5): 154.52; (8)ACD/KOC (pH 7.4): 154.51; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.461; (13)Molar Refractivity: 64.46 cm³; (14)Molar Volume: 234.6 cm³; (15)Polarizability: 25.55×10^-24 cm³; (16)Surface Tension: 41.5 dyne/cm; (17)Enthalpy of Vaporization: 61.91 kJ/mol; (18)Vapour Pressure: 0.000175 mmHg at 25°C; (19)Rotatable Bond Count: 11; (20)Exact Mass: 276.120903; (21)MonoIsotopic Mass: 276.120903; (22)Topological Polar Surface Area: 99.1; (23)Heavy Atom Count: 19; (24)Complexity: 304.

Preparation of Triethyl citrate: It can be obtained by esterification of citric acid and alcohol in the presence of sulfuric acid.

Uses of Triethyl citrate: It is mainly used as plasticizer of cellulose, vinyl and other thermoplastic resin. It is also used as solvent, flavoring agent and chelating agent. In addition, it can react with acetic acid anhydride to get 2-acetoxy-propane-1,2,3-tricarboxylic acid triethyl ester. This reaction needs catalytic agent sulfuric acid at temperature of 80 °C. The reaction time is 3 hours. The yield is 88%.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(CC(O)(CC(=O)OCC)C(=O)OCC)OCC
2. InChI:InChI=1/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	oral	3500mg/kg (3500mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA GASTROINTESTINAL: NAUSEA OR VOMITING	Food and Cosmetics Toxicology. Vol. 17, Pg. 389, 1979.
guinea pig	LD50	oral	> 25mL/kg (25mL/kg)		German Offenlegungsschrift Patent Document. Vol. #2703360,
mouse	LD50	intraperitoneal	1750mg/kg (1750mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) VASCULAR: OTHER CHANGES	Journal of Pharmaceutical Sciences. Vol. 53, Pg. 774, 1964.
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 17, Pg. 389, 1979.
rat	LC50	inhalation	1300ppm/6H (1300ppm)	LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: PLEURAL EFFUSION LUNGS, THORAX, OR RESPIRATION: DYSPNEA	"Industrial Hygiene and Toxicology," 2nd ed., Patty, F.A., ed., New York, John Wiley & Sons, Inc., 1958-63Vol. 2, Pg. 1892, 1963.
rat	LD50	intraperitoneal	4gm/kg (4000mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 214, 1985.
rat	LD50	oral	5900mg/kg (5900mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 214, 1985.
rat	LD50	subcutaneous	6600mg/kg (6600mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 214, 1985.