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Diethyl ethoxymethylenemalonate

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Name

Diethyl ethoxymethylenemalonate

EINECS 201-725-7
CAS No. 87-13-8 Density 1.08 g/cm3
Solubility Insoluble in water Melting Point -33 °C
Formula C10H16O5 Boiling Point 280 °C at 760 mmHg
Molecular Weight 216.23 Flash Point 107.6 °C
Transport Information Appearance clear colourless to light yellow liquid
Safety 26-36/37/39-27-24/25 Risk Codes 22-36/37/38-42/43
Molecular Structure Molecular Structure of 87-13-8 (Propanedioic acid,2-(ethoxymethylene)-, 1,3-diethyl ester) Hazard Symbols HarmfulXn
Synonyms

Malonicacid, (ethoxymethylene)-, diethyl ester (6CI,7CI,8CI);Propanedioic acid,(ethoxymethylene)-, diethyl ester (9CI);(Ethoxymethylene)malonic acid diethylester;(Ethoxymethylene)propanedioic acid diethyl ester;2-(Ethoxymethylene)malonic acid diethyl ester;2-Ethoxy-1,1-bis(ethoxycarbonyl)ethene;Diethyl (ethoxymethylene)malonate;Diethyl (ethoxymethylene)propanedioate;Diethyl 2-(ethoxymethylene)malonate;Diethyl 2-(ethoxymethylidene)propanedioate;Diethyl[(ethyloxy)methylidene]propanedioate;Ethyl3-ethoxy-2-(ethoxymethylene)-3-oxopropanoate;NSC 62117;NSC 9068;

 

Diethyl ethoxymethylenemalonate Consensus Reports

Reported in EPA TSCA Inventory.

Diethyl ethoxymethylenemalonate Specification

The IUPAC name of Ethoxymethylenemalonic acid, ethyl ester is diethyl 2-(ethoxymethylidene)propanedioate. With the CAS registry number 87-13-8, it is also named as Propanedioic acid, (ethoxymethylene)-, diethyl ester; Diethyl (ethoxymethylidene)propanedioate. The product's categories are pharmaceutical intermediates, carbonyl compounds and esters. In addition, it is clear colourless to light yellow liquid which is insoluble in water.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 1.44; (5)ACD/BCF (pH 5.5): 7.26; (6)ACD/BCF (pH 7.4): 7.26; (7)ACD/KOC (pH 5.5): 143.88; (8)ACD/KOC (pH 7.4): 143.88; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.447; (13)Molar Refractivity: 53.57 cm3; (14)Molar Volume: 200.3 cm3; (15)Polarizability: 21.23×10-24 cm3; (16)Surface Tension: 33.6 dyne/cm; (17)Enthalpy of Vaporization: 51.87 kJ/mol; (18)Vapour Pressure: 0.00388 mmHg at 25°C; (19)Rotatable Bond Count: 8; (20)Exact Mass: 216.099774; (21)MonoIsotopic Mass: 216.099774; (22)Topological Polar Surface Area: 61.8; (23)Heavy Atom Count: 15.

Preparation of Ethoxymethylenemalonic acid, ethyl ester: It can be obtained by triethoxymethane and malonic acid diethyl ester with the reagent acetic acid anhydride and ZnCl.
 

Uses of Ethoxymethylenemalonic acid, ethyl ester: It is an important organic raw materials and it is now mainly used for synthesis of gatifloxacin. For example: It can react with 6-methyl-pyridin-2-ylamine to get [(6-methyl-pyridin-2-ylamino)-methylene]-malonic acid diethyl ester. The reaction temperature is 110 °C.

  

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and is irritating to eyes, respiratory system and skin, so people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES: O=C(OCC)\C(=C\OCC)C(=O)OCC;
2. InChI: InChI=1/C10H16O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h7H,4-6H2,1-3H3.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LCLo inhalation 44mg/m3 (44mg/m3)   National Defense Research Committee, Office of Scientific Research and Development, Progress Report.Vol. 30101, Pg. 11, 1945.
mouse LD50 oral 2227mg/kg (2227mg/kg)   Journal of Pharmaceutical Sciences. Vol. 60, Pg. 1810, 1971.
rat LD50 oral 925mg/kg (925mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: OTHER CHANGES
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 37, 1990.

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