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Cas Database |
| Name |
Pentaerythritol tetrakis(2-mercaptoacetate) |
EINECS | 233-482-8 |
| CAS No. | 10193-99-4 | Density | 1.385 g/cm3 |
| PSA | 260.40000 | LogP | -0.13520 |
| Solubility | 693mg/L at 21℃ | Melting Point |
N/A |
| Formula | C13H20O8S4 | Boiling Point | 486.6 °C at 760 mmHg |
| Molecular Weight | 432.561 | Flash Point | 484.6 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-37/39-36/37 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Aceticacid, mercapto-, 2,2-bis[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl ester(9CI);Acetic acid, mercapto-, neopentanetetrayl ester (7CI,8CI);Acetic acid,mercapto-, tetraester with pentaerythritol (6CI);Pentaerythritol,tetrakis(mercaptoacetate) (8CI);2,2-Bis[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl bis(mercaptoacetate);NSC528294;NSC 65476;Pentaerythritol tetra(mercaptoacetate);Pentaerythritoltetra(thioglycolate);Pentaerythritol tetrakis(2-mercaptoacetate);Pentaerythritol tetrakis(thioglycolate); |
Article Data | 4 |
Pentaerythritol tetrakis(2-mercaptoacetate) Synthetic route
- 115-77-5
Pentaerythritol
- 68-11-1
mercaptoacetic acid
- 10193-99-4
3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In toluene Heating; | 52% |
| With toluene-4-sulfonic acid In toluene at 110 - 120℃; for 4h; | |
| With toluene-4-sulfonic acid In toluene at 130℃; for 9h; Dean-Stark; Inert atmosphere; | 76 %Chromat. |
- 115-77-5
Pentaerythritol
- 126-58-9
Dipentaerythritol
- 68-11-1
mercaptoacetic acid
- 10193-99-4
3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate
| Conditions | Yield |
|---|---|
| toluene-4-sulfonic acid In water; toluene at 104 - 121℃; for 5h; Product distribution / selectivity; Heating / reflux; |
- 115-77-5
Pentaerythritol
- 68-11-1
mercaptoacetic acid
A
- 82575-20-0
pentaerythritol tris(thioglycolate)
B
- 10193-99-4
3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In toluene at 130℃; for 9h; Dean-Stark; Inert atmosphere; | A 79 %Chromat. B 20 %Chromat. |
- 10193-99-4
3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate
- 818-08-6
di(n-butyl)tin oxide
| Conditions | Yield |
|---|---|
| In toluene at 110℃; for 29h; Dean-Stark; | 96% |
- 10193-99-4
3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate
- 597-71-7
pentaerythritol tetracetate
| Conditions | Yield |
|---|---|
| With di-tert-butyl peroxide; triethyl phosphite In acetonitrile at 20℃; UV-irradiation; | 94% |
| With di-tert-butyl peroxide; triethyl phosphite In acetonitrile at 25℃; for 6h; Irradiation; | 94% |
- 10193-99-4
3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate
| Conditions | Yield |
|---|---|
| With di-tert-butyl peroxide; water-d2; ethydiphenylphosphine oxide In dichloromethane at 20℃; for 10h; Solvent; Irradiation; Green chemistry; | 94% |
- 634607-40-2
4-(diphenylamino)benzaldehyde N-2,3-epoxypropyl-N-phenylhydrazone
- 10193-99-4
3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate
| Conditions | Yield |
|---|---|
| triethylamine In tetrahydrofuran for 12h; Heating / reflux; | 73% |
- 909781-41-5
C20H19NO4
- 10193-99-4
3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate
- 877614-05-6
C93H96N4O24S4
| Conditions | Yield |
|---|---|
| tributyl-amine In dichloromethane at 20℃; for 72h; | 72% |
- 156842-95-4
MoCl(CO)2(1,10-phenanthroline)(η(3)-CH2C(COCl)C=CH2)
- 75-09-2
dichloromethane
- 10193-99-4
3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane (N2); addn. of amine to a soln. of molybdenum complex in CH2Cl2, addn. of a soln. of thiol in CH2Cl2, stirring for 3 h; filtration, washing with cold CH2Cl2, recrystn. (CH2Cl2/petrol); elem. anal.; | 46% |
- 10193-99-4
3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate
- 532-27-4
1-chloroacetophenone
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 20℃; for 18h; | 45% |
Pentaerythritol tetrakis(2-mercaptoacetate) Specification
The Pentaerythritol tetrakis(2-mercaptoacetate), with the CAS registry number 10193-99-4, is also known as Pentaaerythritol tetrakis(mercaptoacetate). It belongs to the product categories of Chain Transfer Agents; Polymer Additives; Polymer Science. Its EINECS registry number is 233-482-8. This chemical's molecular formula is C13H20O8S4 and molecular weight is 432.55. Its IUPAC name is called [3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl]
2-sulfanylacetate.
Physical properties of Pentaerythritol tetrakis(2-mercaptoacetate): (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.53; (5)ACD/BCF (pH 5.5): 16.19; (6)ACD/BCF (pH 7.4): 6.98; (7)ACD/KOC (pH 5.5): 254.56; (8)ACD/KOC (pH 7.4): 109.76; (9)#H bond acceptors: 8 ; (10)#Freely Rotating Bonds: 20; (11)Index of Refraction: 1.557; (12)Molar Refractivity: 100.92 cm3; (13)Molar Volume: 313.2 cm3; (14)Surface Tension: 54.3 dyne/cm; (15)Density: 1.38 g/cm3; (16)Flash Point: 484.6 °C; (17)Enthalpy of Vaporization: 75.23 kJ/mol; (18)Boiling Point: 486.6 °C at 760 mmHg; (19)Vapour Pressure: 1.28E-09 mmHg at 25°C.
Preparation: this chemical can be prepared by mercaptoacetic acid and 2,2-bis-hydroxymethyl-propane-1,3-diol. This reaction will need reagent TsOH and solvent toluene. The yield is about 52%.
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Uses of Pentaerythritol tetrakis(2-mercaptoacetate): it can be used to produce 6,19-bis-methoxymethyl-2,11,15,24-tetraoxa-5,8,18,21-tetrathia-spiro[12.12]pentacosane-3,10,16,23-tetraone at temperature of 20 °C. This reaction will need reagent tripropylborane and solvent methanol, benzene, hexane. The yield is about 42%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection .
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)S
(2)InChI: InChI=1S/C13H20O8S4/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25/h22-25H,1-8H2
(3)InChIKey: RUDUCNPHDIMQCY-UHFFFAOYSA-N
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