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Cas Database |
| Name |
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate |
EINECS | 229-934-9 |
| CAS No. | 6846-50-0 | Density | 0.941 g/mL at 25 °C(lit.) |
| PSA | 52.60000 | LogP | 3.43560 |
| Solubility | 1.5 mg/l SOLVENT | Melting Point |
-70 C |
| Formula | C16H30 O4 | Boiling Point | 280 C |
| Molecular Weight | 286.412 | Flash Point | 128 C |
| Transport Information | 190kgs | Appearance | clear liquid |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | UN NO. |
| Synonyms |
Isobutyricacid, 1-isopropyl-2,2-dimethyltrimethylene ester (7CI,8CI);Propanoic acid,2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester (9CI);1,3-Pentanediol, 2,2,4-trimethyl-, diisobutyrate (8CI);2,2,4-Trimethyl-1,3-pentanediol di(isopropylformate);2,2,4-Trimethyl-1,3-pentanediol diisobutyrate;2,2,4-Trimethyl-1,3-pentanediyldiisobutyrate;CS 16;Eastman TXIB;Kodaflex TXIB;Kyowanol D;Kyowanol M;Optifilm Enhancer 300;TXIB;Texanol isobutyrate; |
Article Data | 14 |
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate Synthetic route
- 144-19-4
2,2,4-trimethylpentan-1,3-diol
- 79-30-1
isobutyryl chloride
- 6846-50-0
2,2,4-trimethyl-1,3-pentanediol diisobutyrate
| Conditions | Yield |
|---|---|
| With zinc(II) chloride In dichloromethane at 0 - 40℃; Molecular sieve; | 85.2% |
| Conditions | Yield |
|---|---|
| Stage #1: texanol; isobutyric Acid With dmap; thionyl chloride In acetonitrile at -15 - -5℃; for 1h; Stage #2: at 100℃; for 1h; Reagent/catalyst; | 90% |
| With sulfuric acid; 3-(3-sulfonic acid propyl)benzothiazole dihydrogen phosphate In dichloromethane at 50℃; for 2h; Catalytic behavior; Reagent/catalyst; Temperature; Solvent; Microwave irradiation; | 89% |
| With sodium hydrogen sulfate In toluene at 120℃; for 5h; Reagent/catalyst; Temperature; Industrial scale; | |
| With sodium hydroxide at 110 - 165℃; for 2h; Reagent/catalyst; |
| Conditions | Yield |
|---|---|
| With benzothiazole-nitrate ionic liquid at 140℃; for 2h; Reagent/catalyst; | 88.1% |
| Conditions | Yield |
|---|---|
| With CrO2.SO3 at 180℃; for 8h; Reagent/catalyst; | 95% |
- 77-68-9
texanol
A
- 144-19-4
2,2,4-trimethylpentan-1,3-diol
B
- 6846-50-0
2,2,4-trimethyl-1,3-pentanediol diisobutyrate
| Conditions | Yield |
|---|---|
| With Cr2O3/SO42 solid acid catalyst at 160℃; for 6h; Reagent/catalyst; Temperature; | A n/a B 93% |
- 3494-76-6
2,4-diisopropyl-5,5-dimethyl-1,3-dioxane
- 79-31-2
isobutyric Acid
- 6846-50-0
2,2,4-trimethyl-1,3-pentanediol diisobutyrate
| Conditions | Yield |
|---|---|
| at 110℃; Temperature; Industrial scale; | 92% |
- 144-19-4
2,2,4-trimethylpentan-1,3-diol
- 79-31-2
isobutyric Acid
- 6846-50-0
2,2,4-trimethyl-1,3-pentanediol diisobutyrate
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In chloroform | |
| at 110℃; for 5h; Concentration; Temperature; |
- 78-84-2
isobutyraldehyde
A
- 77-68-9
texanol
B
- 6846-50-0
2,2,4-trimethyl-1,3-pentanediol diisobutyrate
C
- 18491-15-1
2-methylpropionic acid 3-hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl ester
| Conditions | Yield |
|---|---|
| O2W(1-)*Li(1+) In tetrahydrofuran at 40℃; for 24h; variation of temperature; Yields of byproduct given; | A n/a B 38% C n/a |
| O2W(1-)*Li(1+) In tetrahydrofuran at 40℃; for 24h; Product distribution; Mechanism; variation of temperature; | A n/a B 38 % Chromat. C n/a |
- 78-84-2
isobutyraldehyde
A
- 144-19-4
2,2,4-trimethylpentan-1,3-diol
B
- 77-68-9
texanol
C
- 6846-50-0
2,2,4-trimethyl-1,3-pentanediol diisobutyrate
D
- 18491-15-1
2-methylpropionic acid 3-hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl ester
E
- 79-31-2
isobutyric Acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 60℃; for 4h; Concentration; Overall yield = 63.6 %Chromat.; |
- 144-19-4
2,2,4-trimethylpentan-1,3-diol
- 78-84-2
isobutyraldehyde
A
- 77-68-9
texanol
B
- 6846-50-0
2,2,4-trimethyl-1,3-pentanediol diisobutyrate
C
- 18491-15-1
2-methylpropionic acid 3-hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl ester
| Conditions | Yield |
|---|---|
| Stage #1: 2,2,4-trimethylpentan-1,3-diol With n-butyllithium In tetrahydrofuran Inert atmosphere; Stage #2: isobutyraldehyde In tetrahydrofuran for 0.533333h; Solvent; Reagent/catalyst; Inert atmosphere; |
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate Consensus Reports
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate Specification
The 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate , with the CAS registry number 6846-50-0,is also known as Isobutyric acid,1-isopropyl-2,2-dimethyltrimethylene ester;Kodaflex TXIB. It belongs to the product categories of Chemical Synthesis;Esters;Organic Building Blocks. Its EINECS number is 229-934-9. This chemical's molecular formula is C16H30O4 and molecular weight is 286.41. What's more,Its systematic name is 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate.It is a clear colorless liquid which is used as Plasticizer in food packing materials.It is irritant to our eyes ,so when you use it ,you shuld avoid contact with skin and eyes .
Physical properties about 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate are:
(1)ACD/LogP: 4.267; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.27; (4)ACD/LogD (pH 7.4): 4.27; (5)ACD/BCF (pH 5.5): 1030.45; (6)ACD/BCF (pH 7.4): 1030.45; (7)ACD/KOC (pH 5.5): 4992.58; (8)ACD/KOC (pH 7.4): 4992.58; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.441; (13)Molar Refractivity: 79.525 cm3; (14)Molar Volume: 301.163 cm3; (15)Polarizability: 31.526 10-24cm3 ; (16)Surface Tension: 29.6569995880127 dyne/cm; (17)Density: 0.951 g/cm3; (18)Flash Point: 154.603 °C; (19)Enthalpy of Vaporization: 51.871 kJ/mol; (20)Boiling Point: 279.999 °C at 760 mmHg; (21)Vapour Pressure: 0.00400000018998981 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(OCC(C(OC(=O)C(C)C)C(C)C)(C)C)C(C)C;
(2)Std. InChI:InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3;
(3)Std. InChIKey:OMVSWZDEEGIJJI-UHFFFAOYSA-N.
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