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105-77-1

Basic Information
CAS No.: 105-77-1
Name: Dibutyl xanthogen disulfide
Article Data: 9
Molecular Structure:
Molecular Structure of 105-77-1 (Dibutyl xanthogen disulfide)
Formula: C10H18O2S4
Molecular Weight: 298.516
Synonyms: Formicacid, dithiobis[thio-, O,O-dibutyl ester (6CI,7CI,8CI);Thioperoxydicarbonicacid ([(HO)C(S)]2S2), dibutyl ester (9CI);Bis-butylxanthogen;Butyldixanthate;Butylxanthic disulfide;CPB;CPB (ester);Di(butoxythiocarbonyl)disulfide;Dibutyl dixanthogen;Dibutyl dixanthogenate;Dibutylthioperoxydicarbonate;Dibutylxanthogen;Dithiobis[thionoformic acid] dibutyl ester;NSC 5239;Xanthogen, bis[butyl-;
EINECS: 203-330-5
Density: 1.222 g/cm3
Boiling Point: 358.4 °C at 760 mmHg
Flash Point: 170.6 °C
PSA: 133.24000
LogP: 4.57100
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Butylxanthic Disulfide is O-butyl (butoxycarbothioyldisulfanyl)methanethioate. With the CAS registry number 105-77-1 and EINECS 203-330-5, it is also named as Di(butoxythiocarbonyl) disulfide. It is amber liquid which is soluble in gasoline, benzene, acetone and ethyl chloride, insoluble in water. When heated to decomposition it emits toxic vapors of SOx. So the storage environment should be well-ventilated, low-temperature and dry.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 6.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.43; (4)ACD/LogD (pH 7.4): 6.43; (5)ACD/BCF (pH 5.5): 45133.65; (6)ACD/BCF (pH 7.4): 45133.65; (7)ACD/KOC (pH 5.5): 74691.96; (8)ACD/KOC (pH 7.4): 74691.96; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 133.24 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 82.44 cm3; (15)Molar Volume: 244.2 cm3; (16)Surface Tension: 54.5 dyne/cm; (17)Enthalpy of Vaporization: 58.01 kJ/mol; (18)Vapour Pressure: 5.26E-05 mmHg at 25°C; (19)Rotatable Bond Count: 11; (20)Exact Mass: 298.018963; (21)MonoIsotopic Mass: 298.018963; (22)Topological Polar Surface Area: 133; (23)Heavy Atom Count: 16; (24)Complexity: 187.

Preparation and Uses of Butylxanthic Disulfide: It can be obtained by the oxidizing reaction of Potassium n-butyl xanthate, hydrogen peroxide and acetic acid at 50 °C. It is used as ultra accelerator for natural rubber latex, SBR latex, natural rubber, styrene butadiene rubber and reclaimed rubber.

People can use the following data to convert to the molecule structure. 
1. SMILES:S=C(SSC(=S)OCCCC)OCCCC
2. InChI:InChI=1/C10H18O2S4/c1-3-5-7-11-9(13)15-16-10(14)12-8-6-4-2/h3-8H2,1-2H3
3. InChIKey:QCAZHHXMIVSLMW-UHFFFAOYAZ

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2700mg/kg (2700mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(3), Pg. 88, 1982.