CAS No.4121-12-4,dibutyl 2,2'-thiobisacetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4121-12-4
Name:	dibutyl 2,2'-thiobisacetate
Article Data:	4

Formula:	C₁₂H₂₂O₄S
Molecular Weight:	262.37
Synonyms:	Aceticacid, 2,2'-thiobis-, dibutyl ester (9CI);Acetic acid, thiodi-, dibutyl ester(7CI,8CI);
EINECS:	223-914-3
Density:	1.059 g/cm³
Boiling Point:	329.5 °C at 760 mmHg
Flash Point:	143.3 °C
PSA:	77.90000
LogP:	2.40620

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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.