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Dimethyl dihydroxyfumarate

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Name

Dimethyl dihydroxyfumarate

EINECS N/A
CAS No. 133-47-1 Density 1.434 g/cm3
PSA 93.06000 LogP -0.34000
Solubility N/A Melting Point N/A
Formula C6H8O6 Boiling Point 272.1 °C at 760 mmHg
Molecular Weight 176.12 Flash Point 110.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 133-47-1 (methyl (Z)-3,4-dihydroxy-4-methoxy-2-oxo-but-3-enoate) Hazard Symbols N/A
Synonyms

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

Article Data 9

Dimethyl dihydroxyfumarate Specification

The CAS register number of Dimethyl dihydroxyfumarate is 133-47-1. It also can be called as (E)-2,3-Dihydroxy-2-butenedioic acid dimethyl ester and the IUPAC name about this chemical is methyl (Z)-3,4-dihydroxy-4-methoxy-2-oxobut-3-enoate. The molecular formula about this chemical is C6H8O6 and the molecular weight is 176.12. Classification code about this chemical is Drug / Therapeutic Agent.

Physical properties about Dimethyl dihydroxyfumarate are: (1)ACD/LogP: -1.24; (2)ACD/LogD (pH 5.5): -1.24; (3)ACD/LogD (pH 7.4): -1.24; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.04; (7)ACD/KOC (pH 7.4): 5; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 71.06Å2; (12)Index of Refraction: 1.501; (13)Molar Refractivity: 36.2 cm3; (14)Molar Volume: 122.7 cm3; (15)Polarizability: 14.35x10-24cm3; (16)Surface Tension: 54.3 dyne/cm; (17)Enthalpy of Vaporization: 59.26 kJ/mol; (18)Boiling Point: 272.1 °C at 760 mmHg; (19)Vapour Pressure: 0.000803 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(\O)=C(/O)OC)C(=O)OC
(2)InChI: InChI=1/C6H8O6/c1-11-5(9)3(7)4(8)6(10)12-2/h7,9H,1-2H3/b5-3-
(3)InChIKey: ZOZWASZVLCLLAV-HYXAFXHYBB
(4)Std. InChI: InChI=1S/C6H8O6/c1-11-5(9)3(7)4(8)6(10)12-2/h7,9H,1-2H3/b5-3-
(5)Std. InChIKey: ZOZWASZVLCLLAV-HYXAFXHYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 8gm/kg (8000mg/kg)   Bollettino Chimico Farmaceutico. Vol. 101, Pg. 903, 1962.
 

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