CAS No.130-84-7,DIMETHYL (Z)-2,3-DIACETYLOXYBUT-2-ENEDIOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	130-84-7
Name:	DIMETHYL (Z)-2,3-DIACETYLOXYBUT-2-ENEDIOATE
Article Data:	2

Formula:	C₁₀H₁₂O₈
Molecular Weight:	260.2
Synonyms:	2-Butenedioicacid, 2,3-bis(acetyloxy)-, dimethyl ester, (E)- (9CI);Fumaric acid,dihydroxy-, dimethyl ester, diacetate (7CI,8CI);Dimethyl diacetoxyfumarate;Dimethyl dihydroxyfumarate diacetate;
Density:	1.296 g/cm³
Melting Point:	102-105 ºC
Boiling Point:	322.8 ºC at 760 mmHg
Flash Point:	140.1 ºC
PSA:	105.20000
LogP:	-0.32980

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Specification

The Dimethyl diacetoxyfumarate, with its CAS registry number 130-84-7, has the IUPAC name of dimethyl (Z)-2,3-diacetyloxybut-2-enedioate. And this chemical is usually applied as the therapeutic agent. Besides, it has the chemical formula of C₁₀H₁₂O₈ and the molecular weight of 260.20.

The characteristics of Dimethyl diacetoxyfumarate are as follows: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.82; (8)ACD/KOC (pH 7.4): 32.82; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 105.2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 55.22 cm³; (15)Molar Volume: 200.7 cm³; (16)Polarizability: 21.89×10^-24 cm³; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.296 g/cm³; (19)Flash Point: 140.1 °C; (20)Enthalpy of Vaporization: 56.47 kJ/mol; (21)Boiling Point: 322.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000273 mmHg at 25°C; (23)Exact Mass: 260.053217; (24)MonoIsotopic Mass: 260.053217; (25)Topological Polar Surface Area: 105; (26)Heavy Atom Count: 18; (27)Complexity: 368.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(=O)OC(=C(C(=O)OC)OC(=O)C)C(=O)OC
(2)Isomeric SMILES: CC(=O)O/C(=C(/C(=O)OC)\OC(=O)C)/C(=O)OC
(3)InChI: InChI=1S/C10H12O8/c1-5(11)17-7(9(13)15-3)8(10(14)16-4)18-6(2)12/h1-4H3/b8-7-
(4)InChIKey: NKGXGEHGPYWBDK-FPLPWBNLSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	9500mg/kg (9500mg/kg)		Bollettino Chimico Farmaceutico. Vol. 101, Pg. 903, 1962.