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| CAS No.: | 77-94-1 |
|---|---|
| Name: | 1,2,3-Propanetricarboxylicacid, 2-hydroxy-, 1,2,3-tributyl ester |
| Article Data: | 29 |
| Cas Database | |
| Molecular Structure: | |
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|
|
| Formula: | C18H32O7 |
| Molecular Weight: | 360.448 |
| Synonyms: | 1,2,3-Propanetricarboxylicacid, 2-hydroxy-, tributyl ester (9CI);Citric acid, tributyl ester (6CI,7CI,8CI);2-Hydroxy-1,2,3-propanetricarboxylic acid tributyl ester;Butyl citrate;Citroflex 4;Citroflex C 4;Morflex TBC;NSC 8491;Tri-n-butyl citrate; |
| EINECS: | 201-071-2 |
| Density: | 1.041 g/cm3 |
| Melting Point: | ≥300 °C(lit.) |
| Boiling Point: | 389.8 °C at 760 mmHg |
| Flash Point: | 120.7 °C |
| Solubility: | insoluble in water |
| Appearance: | clear liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 25 |
| Safety: | 26-36/37/39-45-24/25 |
| Transport Information: | UN 2811 6.1/PG 2 |
| PSA: | 99.13000 |
| LogP: | 2.52760 |
| Conditions | Yield |
|---|---|
| With 1,3-propanesultone; sulfuric acid; manganese(II) acetate; Cycloheximide In water; toluene at 65 - 100℃; for 31h; Temperature; Ionic liquid; | 98.6% |
| With dimesitylammonium pentafluorobenzenesulfonate In n-heptane at 80℃; for 24h; | 97% |
| With 3H(1+)*O40SiW12(4-)*C21H22O3PS(1+) Concentration; Reflux; Dean-Stark; | 97.5% |
| Conditions | Yield |
|---|---|
| at 150℃; sowie bei 175grad und 200grad; |
citric acid
butan-1-ol
A
monobutyl citrate
B
dibutyl ether
C
Citroflex-4
D
sym-di-n-butyl citrate
| Conditions | Yield |
|---|---|
| Amberlyst 15 at 25 - 120℃; for 16h; |
Glyoxilic acid
butan-1-ol
A
Dibutyl maleate
B
di-n-butyl oxalate
C
dibutyl succinate
D
L-(-)-di-n butyl malate
E
dibutyl tartrate
F
propane-1,2,3-tricarboxylic acid tributyl ester
G
Citroflex-4
H
dibutyl fumarate
I
C11H20O5
J
C12H22O4S3
| Conditions | Yield |
|---|---|
| Stage #1: Glyoxilic acid With sodiumsulfide nonahydrate In water at 90℃; for 168h; Stage #2: butan-1-ol With hydrogenchloride at 90℃; for 2h; |
| Conditions | Yield |
|---|---|
| Stage #1: n-Butyl chloride With potassium iodide In acetone for 2h; Inert atmosphere; Reflux; Stage #2: sodium citrate In N,N-dimethyl-formamide at 60℃; for 3h; Temperature; |
| Conditions | Yield |
|---|---|
| dmap at 100℃; for 24h; | 93% |
| With 1-butyl-3-methylimidazolium 4-methylbenzenenesulfonate; 1-butyl-3-methylimidazolium Tetrafluoroborate at 50℃; for 8h; | 19% |
| at 70 - 80℃; Concentration; |
| Conditions | Yield |
|---|---|
| With potassium tert-butylate; 1-ethyl-3-methylimidazolium tetrafluoroborate In tetrahydrofuran at 70℃; for 12h; Reagent/catalyst; Solvent; Time; Temperature; Concentration; Inert atmosphere; | 81% |
| Conditions | Yield |
|---|---|
| [Mes2NH2](+)[O3SC6F5](-) In n-heptane at 115℃; for 48h; | 31% |
Citroflex-4
1-propene-1,2,3-tricarboxylic acid tributyl ester
| Conditions | Yield |
|---|---|
| With phosphoric acid; acetic anhydride at 155℃; durch Leiten des Reaktionsprodukts durch ein auf 425grad erhitztes Rohr; | |
| With sulfuric acid; acetic anhydride at 155℃; durch Leiten des Reaktionsprodukts durch ein auf 425grad erhitztes Rohr; |
| Conditions | Yield |
|---|---|
| aluminium(III) triflate at 150 - 195℃; under 37.5038 - 7500.75 Torr; Conversion of starting material; |
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*Required Fields
The IUPAC name of Tri-n-butyl citrate is tributyl 2-hydroxypropane-1,2,3-tricarboxylate. With the CAS registry number 77-94-1, it is also named as 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester. The product's categories are Functional Materials; Hydroxycarboxylic Acid Esters (Plasticizer); Plasticizer; Amino Ester. It is clear liquid which is insoluble in water, soluble in methanol, acetone, carbon tetrachloride, acetic acid, castor oil, mineral oil and other organic solvent. When heated to decomposition it emits acrid smoke and irritating vapors. Additionally, this chemical can be obtained by citric acid and n-butyl alcohol at the present of sulfuric acid.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.68; (4)ACD/LogD (pH 7.4): 4.68; (5)ACD/BCF (pH 5.5): 2124.92; (6)ACD/BCF (pH 7.4): 2124.65; (7)ACD/KOC (pH 5.5): 8381.24; (8)ACD/KOC (pH 7.4): 8380.19; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18; (12)Index of Refraction: 1.465; (13)Molar Refractivity: 92.26 cm3; (14)Molar Volume: 333.6 cm3; (15)Polarizability: 36.57×10-24 cm3; (16)Surface Tension: 39 dyne/cm; (17)Enthalpy of Vaporization: 73.91 kJ/mol; (18)Vapour Pressure: 1.09E-07 mmHg at 25°C; (19)Rotatable Bond Count: 17; (20)Exact Mass: 360.214803; (21)MonoIsotopic Mass: 360.214803; (22)Topological Polar Surface Area: 99.1; (23)Heavy Atom Count: 25; (24)Complexity: 382.
Uses of Tri-n-butyl citrate: It is used as GC stationary liquid, plastic, toughening agents of plastic, foam remover and solvent of cellulose nitrate. It is also used as plasticizer of polyvinyl chloride, polyethylene copolymer and cellulose resin.
When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed. People should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCCCC)CC(O)(C(=O)OCCCC)CC(=O)OCCCC
2. InChI:InChI=1/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 2900mg/kg (2900mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) VASCULAR: OTHER CHANGES | Journal of Pharmaceutical Sciences. Vol. 53, Pg. 774, 1964. |
