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Dimethyl diacetoxyfumarate

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Name

Dimethyl diacetoxyfumarate

EINECS N/A
CAS No. 130-84-7 Density 1.296 g/cm3
PSA 105.20000 LogP -0.32980
Solubility N/A Melting Point 102-105 ºC
Formula C10H12O8 Boiling Point 322.8 ºC at 760 mmHg
Molecular Weight 260.2 Flash Point 140.1 ºC
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 130-84-7 (DIMETHYL (Z)-2,3-DIACETYLOXYBUT-2-ENEDIOATE) Hazard Symbols N/A
Synonyms

2-Butenedioicacid, 2,3-bis(acetyloxy)-, dimethyl ester, (E)- (9CI);Fumaric acid,dihydroxy-, dimethyl ester, diacetate (7CI,8CI);Dimethyl diacetoxyfumarate;Dimethyl dihydroxyfumarate diacetate;

Article Data 2

Dimethyl diacetoxyfumarate 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.
 

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