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Potassium O-isobutyl dithiocarbonate

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Name

Potassium O-isobutyl dithiocarbonate

EINECS 235-837-2
CAS No. 13001-46-2 Density 1.098g/cm3
PSA 66.62000 LogP 2.14140
Solubility 1.512g/L at 25℃ Melting Point N/A
Formula C5H10OS2.K Boiling Point 161.8 °C at 760 mmHg
Molecular Weight 188.356 Flash Point 51.7 °C
Transport Information UN 3342 Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 13001-46-2 (Potassium O-Isobutyl Dithiocarbonate) Hazard Symbols N/A
Synonyms

Carbonicacid, dithio-, O-isobutyl ester, potassium salt (8CI);Carbonodithioic acid, O-(2-methylpropyl)ester, potassium salt (9CI);Xanthic acid, isobutyl-, potassium salt (7CI);Isobutyl potassium xanthate;O-Isobutyl potassium xanthate;Potassium O-isobutyl xanthate;Potassium isobutoxyxanthogenate;Potassium isobutyl dithiocarbonate;Potassium isobutyl xanthate;Potassium isobutylxanthogenate;

Article Data 8

Potassium O-isobutyl dithiocarbonate Specification

The IUPAC name of Potassium isobutylxanthate is potassium 2-methylpropoxymethanedithioate. With the CAS registry number 13001-46-2, it is also named as Isobutyl potassium xanthate. In addition, its molecular formula is C5H10OS2.K and molecular weight is 189.35.

The other characteristics of Potassium isobutylxanthate can be summarized as: (1)EINECS: 235-837-2; (2)ACD/LogP: 2.82; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.28; (5)ACD/LogD (pH 7.4): -0.85; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 2.34; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 1; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Polar Surface Area: 80.12 Å2; (14)Flash Point: 51.7 °C; (15)Enthalpy of Vaporization: 38.2 kJ/mol; (16)Boiling Point: 161.8 °C at 760 mmHg; (17)Vapour Pressure: 2.91 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: [K+].[S-]C(=S)OCC(C)C
(2)InChI: InChI=1/C5H10OS2.K/c1-4(2)3-6-5(7)8;/h4H,3H2,1-2H3,(H,7,8);/q;+1/p-1
(3)InChIKey: CRAXZMAICBMTCW-REWHXWOFAI
(4)Std. InChI: InChI=1S/C5H10OS2.K/c1-4(2)3-6-5(7)8;/h4H,3H2,1-2H3,(H,7,8);/q;+1/p-1
(5)Std. InChIKey: CRAXZMAICBMTCW-UHFFFAOYSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 158mg/kg (158mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962.
mouse LD50 oral 480mg/kg (480mg/kg) BEHAVIORAL: EXCITEMENT

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

BEHAVIORAL: ANTIPSYCHOTIC
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 41(6), Pg. 95, 1976.
rat LD50 oral 1290mg/kg (1290mg/kg) BEHAVIORAL: EXCITEMENT

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

BEHAVIORAL: ANTIPSYCHOTIC
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 41(6), Pg. 95, 1976.

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