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| CAS No.: | 1587-20-8 |
|---|---|
| Name: | TRIMETHYL CITRATE |
| Article Data: | 28 |
| Molecular Structure: | |
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| Formula: | C9H14O7 |
| Molecular Weight: | 234.206 |
| Synonyms: | Citric acid, trimethyl ester(6CI,7CI,8CI);1,2,3-Propanetricarboxylicacid, 2-hydroxy-, trimethyl ester (9CI);3-Hydroxy-3-methoxycarbonylpentanedioic acid dimethyl ester;NSC75824; |
| EINECS: | 216-449-2 |
| Density: | 1.265 g/cm3 |
| Melting Point: | 75-78 °C |
| Boiling Point: | 238.8 °C at 760 mmHg |
| Flash Point: | 79.2 °C |
| Solubility: | 53.2g/L at 20℃ |
| Safety: | 22-24/25 |
| PSA: | 99.13000 |
| LogP: | -0.98330 |
| Conditions | Yield |
|---|---|
| With zirconium(IV) oxychloride In toluene at 120℃; for 1h; | 99% |
| With thionyl chloride at 0 - 20℃; | 98% |
| With thionyl chloride In methanol at 0 - 20℃; Inert atmosphere; | 98% |
| Conditions | Yield |
|---|---|
| With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione at 70℃; for 20h; | 94% |
| Conditions | Yield |
|---|---|
| In methanol; diethyl ether at 0℃; | 90% |
| In methanol; diethyl ether |
| Conditions | Yield |
|---|---|
| With sulfuric acid; 2,2-dimethoxy-propane for 7h; Heating; | 88% |
methanol
citric acid
A
3-oxopentanedioic acid dimethyl ester
B
dimethyl 2-methoxypropene-1,3-dicarboxylate
C
trimethyl aconitate
D
trimethyl citrate
E
acetoacetic acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: citric acid With chlorosulfonic acid In dichloromethane at 10 - 15℃; for 5 - 6h; Stage #2: methanol In dichloromethane at 3 - 35℃; for 2h; Conversion of starting material; | A 87.3% B n/a C n/a D n/a E n/a |
diazomethane
2-Hydroxy-1,2,3-propanetricarboxylic Acid 2-Methyl Ester
trimethyl citrate
| Conditions | Yield |
|---|---|
| In methanol; diethyl ether at 0℃; | 85% |
acetic acid tert-butyl ester
1,5-dimethyl citrate
A
trimethyl citrate
B
2-tert-butyl 1,3-dimethyl 2-hydroxypropane-1,2,3-tricarboxylate
| Conditions | Yield |
|---|---|
| With perchloric acid for 72h; Ambient temperature; | A n/a B 78% |
| Conditions | Yield |
|---|---|
| With sulfuric acid for 7h; Reflux; | 62% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 29 percent / 98percent H2SO4 / 1 h / Heating 2: 60percent HClO4 / 72 h / Ambient temperature View Scheme |
methanol
citric acid triethyl ester
A
trimethyl citrate
B
1,6-dimethyl 5-ethyl citrate
C
1,2-diethyl-3-methyl-2-hydroxypropane-1,2,3-tricarboxylate
| Conditions | Yield |
|---|---|
| With SEC-BUTYLAMINE at 20℃; Product distribution / selectivity; |
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The 1,2,3-Propanetricarboxylicacid, 2-hydroxy-, 1,2,3-trimethyl ester is an organic compound with the formula C9H14O7. The IUPAC name of this chemical is Trimethyl 2-hydroxypropane-1,2,3-tricarboxylate. With the CAS registry number 1587-20-8, it is also named as Citric acid, trimethyl ester. The product's categories are Functional Materials; Hydroxycarboxylic Acid Esters (Plasticizer); Plasticizer; C8 to C9; Carbonyl Compounds; Esters. Besides, its molecular weight is 234.2.
Physical properties about 1,2,3-Propanetricarboxylicacid, 2-hydroxy-, 1,2,3-trimethyl ester are: (1)ACD/LogP: -0.10; (2)ACD/LogD (pH 5.5): -0.1; (3)ACD/LogD (pH 7.4): -0.1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 20.98; (7)ACD/KOC (pH 7.4): 20.96; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 88.13 Å2; (12)Index of Refraction: 1.458; (13)Molar Refractivity: 50.56 cm3; (14)Molar Volume: 185 cm3; (15)Polarizability: 20.04×10-24 cm3; (16)Surface Tension: 43.8 dyne/cm; (17)Density: 1.265 g/cm3; (18)Flash Point: 79.2 °C; (19)Enthalpy of Vaporization: 55.29 kJ/mol; (20)Boiling Point: 238.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00732 mmHg at 25 °C.
Preparation: this chemical can be prepared by 2-Hydroxy-propane-1,2,3-tricarboxylic acid. This reaction will need solvents methanol; diethyl ether. The reaction temperature is 0 °C. The yield is about 90%.
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Uses of 1,2,3-Propanetricarboxylicacid, 2-hydroxy-, 1,2,3-trimethyl ester: it can be used to produce Citric acid β-methyl ester. It will need reagent 1 N NaOH and solvents methanol; H2O with reaction time of 2 hours. The yield is about 73%.
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When you are using this chemical, please be cautious about it as the following:
When you are using it, do not breathe dust, and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
(2)InChIKey: HDDLVZWGOPWKFW-UHFFFAOYAJ
(3)Std. InChI: InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
(4)Std. InChIKey: HDDLVZWGOPWKFW-UHFFFAOYSA-N
