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Cas Database |
| Name |
Dibutyl 2,2'-thiobisacetate |
EINECS | 223-914-3 |
| CAS No. | 4121-12-4 | Density | 1.059 g/cm3 |
| PSA | 77.90000 | LogP | 2.40620 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C12H22O4S | Boiling Point | 329.5 °C at 760 mmHg |
| Molecular Weight | 262.37 | Flash Point | 143.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Aceticacid, 2,2'-thiobis-, dibutyl ester (9CI);Acetic acid, thiodi-, dibutyl ester(7CI,8CI); |
Article Data | 4 |
Dibutyl 2,2'-thiobisacetate Specification
The CAS register number of Dibutyl 2,2'-thiobisacetate is 4121-12-4. It also can be called as Thiodiglycollic acid dibutyl ester and the IUPAC name about this chemical is butyl 2-(2-butoxy-2-oxoethyl)sulfanylacetate. The molecular formula about this chemical is C12H22O4S and the molecular weight is 262.36.
Physical properties about Dibutyl 2,2'-thiobisacetate are: (1)ACD/LogP: 4.44; (2)ACD/LogD (pH 5.5): 4.44; (3)ACD/LogD (pH 7.4): 4.44; (4)ACD/BCF (pH 5.5): 1384.08; (5)ACD/BCF (pH 7.4): 1384.08; (6)ACD/KOC (pH 5.5): 6166.56; (7)ACD/KOC (pH 7.4): 6166.56; (8)#H bond acceptors: 4 ; (9)#Freely Rotating Bonds: 12; (10)Polar Surface Area: 77.9Å2; (11)Index of Refraction: 1.47; (12)Molar Refractivity: 69.19 cm3; (13)Molar Volume: 247.5 cm3; (14)Polarizability: 27.42x10-24cm3; (15)Surface Tension: 36.7 dyne/cm; (16)Enthalpy of Vaporization: 57.2 kJ/mol; (17)Boiling Point: 329.5 °C at 760 mmHg; (18)Vapour Pressure: 0.000177 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)CSCC(=O)OCCCC
(2)InChI: InChI=1/C12H22O4S/c1-3-5-7-15-11(13)9-17-10-12(14)16-8-6-4-2/h3-10H2,1-2H3
(3)InChIKey: RIQXZINBEMXOOE-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C12H22O4S/c1-3-5-7-15-11(13)9-17-10-12(14)16-8-6-4-2/h3-10H2,1-2H3
(5)Std. InChIKey: RIQXZINBEMXOOE-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 15, 1953. |
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