-
Name
methyl (Z)-3,4-dihydroxy-4-methoxy-2-oxo-but-3-enoate
- EINECS
- CAS No. 133-47-1
- Article Data9
- CAS DataBase
- Density 1.434 g/cm3
- Solubility
- Melting Point
- Formula C6H8O6
- Boiling Point 272.1 °C at 760 mmHg
- Molecular Weight 176.12
- Flash Point 110.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- 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;
- PSA 93.06000
- LogP -0.34000
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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