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| CAS No.: | 25103-09-7 |
|---|---|
| Name: | ISOOCTYL THIOGLYCOLATE |
| Molecular Structure: | |
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| Formula: | C10H20O2S |
| Molecular Weight: | 204.33 . |
| Synonyms: | Aceticacid, mercapto-, isooctyl ester (6CI,7CI,8CI,9CI);Isooctyl alcohol,mercaptoacetate (8CI);Isooctyl thioglycolate; |
| EINECS: | 246-613-9 |
| Density: | 0.966 g/cm3 |
| Melting Point: | -31ºC |
| Boiling Point: | 270.9 °C at 760 mmHg |
| Flash Point: | 137.4 °C |
| Solubility: | 10.6mg/L at 20℃ |
| Appearance: | colorless transparent liquid |
| Hazard Symbols: | R22:Harmful if swallowed.; |
| Risk Codes: | 22 |
| Safety: | 24 |
| Transport Information: | UN 2810 |
| PSA: | 65.10000 |
| LogP: | 2.67580 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The IUPAC name of Isooctyl mercaptoacetate is 6-methylheptyl 2-sulfanylacetate. With the CAS registry number 25103-09-7 and EINECS 246-613-9, it is also named as Acetic acid, mercapto- isooctyl ester. The other registry numbers are 1335-90-6, 30523-03-6 and 623941-43-5. It is colorless transparent liquid. When heated to decomposition it emits toxic fumes of SOx.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.19; (4)ACD/LogD (pH 7.4): 4.12; (5)ACD/BCF (pH 5.5): 894.28; (6)ACD/BCF (pH 7.4): 773.61; (7)ACD/KOC (pH 5.5): 4508.38; (8)ACD/KOC (pH 7.4): 3900.05; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 58 cm3; (15)Molar Volume: 211.5 cm3; (16)Surface Tension: 32.2 dyne/cm; (17)Enthalpy of Vaporization: 50.91 kJ/mol; (18)Vapour Pressure: 0.00666 mmHg at 25°C; (19)Rotatable Bond Count: 8; (20)Exact Mass: 204.118401; (21)MonoIsotopic Mass: 204.118401; (22)Topological Polar Surface Area: 27.3; (23)Heavy Atom Count: 13; (24)Complexity: 135.
Preparation of Isooctyl mercaptoacetate: The esterification of chloroacetic acid and isooctyl alcohol in the presence of solvent toluene and catalyst sulfuric acid gives isooctyl chloroacetice acid esters. After neutralization, adding sodium thiosulfate to get compound 1 in ethanol. Finally, after using hydrochloric acid to acidolysis, we can get the product.
Uses of Isooctyl mercaptoacetate: It is widely used in the production of pesticides, pharmaceuticals and stabilizer of halogenated polyolefin, plasticizer. It also can react with 2,6-Di-tert-butyl-4-dimethylaminomethyl-phenol to get (3,5-di-tert-butyl-4-hydroxy-benzylsulfanyl)-acetic acid 6-methyl-heptyl ester. This reaction needs solvent xylene at temperature of 130-135 °C. The reaction time is 12 hours. The yield is 69%.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCCCCCC(C)C)CS
2. InChI:InChI=1/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3
3. InChIKey:RZBBHEJLECUBJT-UHFFFAOYAV
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LDLo | oral | 1200mg/kg (1200mg/kg) | Journal of Economic Entomology. Vol. 48, Pg. 139, 1955. | |
| rat | LD50 | oral | 348mg/kg (348mg/kg) | Tin Research Institute, Publication. Vol. -, Pg. 1, 1973. |