1,2-Benzenedicarboxylic acid, 1-(2-ethoxy-2-oxoethyl) 2-ethyl ester supplier

Name
ETHYL PHTHALYL ETHYL GLYCOLATE
EINECS 201-555-3
CAS No. 84-72-0
Density 1.194 g/cm³
Solubility <799mg/L(20 oC)
Melting Point 20°C
Formula C₁₄H₁₆O₆
Boiling Point 374.1 °C at 760 mmHg
Molecular Weight 280.277
Flash Point 163.8 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms 4-09-00-03256 (Beilstein Handbook Reference);Ethyl carbethoxymethyl phthalate;Diethyl o-carboxybenzoyloxyacetate;Santicizer E-15;1,2-Benzenedicarboxylic acid, 2-ethoxy-2-oxoethyl-, ethyl ester (9CI);Carbethoxymethyl ethyl phthalate;Phthalic acid, ethyl ester, ester with ethyl glycolate;1,2-Benzenedicarboxylic acid, 2-ethoxy-2-oxoethyl ethyl ester;Ethyl phthalyl ethyl glycolate;Ethoxycarbonylmethyl ethyl phthalate;2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate;2-Ethoxy-2-oxoethyl ethyl benzene-1,2-dicarboxylate;2-Ethoxy-2-oxoethyl ethyl phthalate;
PSA 78.90000
LogP 1.58320

Synthetic route

: 85-44-9
phthalic anhydride

: 64-17-5
ethanol

: 105-36-2
ethyl bromoacetate

: 84-72-0
phthalic acid ethoxycarbonylmethyl ester-ethyl ester

Conditions

Conditions	Yield
(i) NaOEt, (ii) /BRN= 506456/, DMF; Multistep reaction;

...Expand

: 105-39-5
chloroacetic acid ethyl ester

sodium-salt of phthalic acid monoethyl ester: sodium-salt of phthalic acid monoethyl ester

: 84-72-0
phthalic acid ethoxycarbonylmethyl ester-ethyl ester

Conditions

Conditions	Yield
With ethanol

1,2-Benzenedicarboxylic acid, 1-(2-ethoxy-2-oxoethyl) 2-ethyl ester Specification

The 1,2-Benzenedicarboxylic acid, 1-(2-ethoxy-2-oxoethyl) 2-ethyl ester, with the CAS registry number 84-72-0, is also known as Ethyl carbethoxymethyl phthalate. It belongs to the product categories of Functional Materials; Hydroxycarboxylic Acid Esters (Plasticizer); Phthalates (Plasticizer); Plasticizer. Its EINECS number is 201-555-3. This chemical's molecular formula is C₁₄H₁₆O₆ and molecular weight is 280.27. What's more, its systematic name is 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate. It should be sealed and stored in a cool and dry place. What's more, it should be protected from oxides, heat, light and fire.

Physical properties of 1,2-Benzenedicarboxylic acid, 1-(2-ethoxy-2-oxoethyl) 2-ethyl ester are: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 35.28; (6)ACD/BCF (pH 7.4): 35.28; (7)ACD/KOC (pH 5.5): 445.98; (8)ACD/KOC (pH 7.4): 445.98; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 78.9 Å²; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 70.1 cm³; (15)Molar Volume: 234.7 cm³; (16)Polarizability: 27.79×10^-24cm³; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.194 g/cm³; (19)Flash Point: 163.8 °C; (20)Enthalpy of Vaporization: 62.14 kJ/mol; (21)Boiling Point: 374.1 °C at 760 mmHg; (22)Vapour Pressure: 8.56E-06 mmHg at 25°C.

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

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCC
(2)InChI: InChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3
(3)InChIKey: PZBLUWVMZMXIKZ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	4380mg/kg (4380mg/kg)		Environmental Research. Vol. 9, Pg. 1, 1975.
mouse	LD50	oral	5660uL/kg (5.66mL/kg)		Journal of Biomedical Materials Research. Vol. 8, Pg. 11, 1974.

Product Name

ETHYL PHTHALYL ETHYL GLYCOLATE

Synthetic route

1,2-Benzenedicarboxylic acid, 1-(2-ethoxy-2-oxoethyl) 2-ethyl ester Specification

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