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| CAS No.: | 84-72-0 |
|---|---|
| Name: | ETHYL PHTHALYL ETHYL GLYCOLATE |
| Molecular Structure: | |
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| Formula: | C14H16O6 |
| Molecular Weight: | 280.277 |
| 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; |
| EINECS: | 201-555-3 |
| Density: | 1.194 g/cm3 |
| Melting Point: | 20°C |
| Boiling Point: | 374.1 °C at 760 mmHg |
| Flash Point: | 163.8 °C |
| Solubility: | <799mg/L(20 oC) |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 78.90000 |
| LogP: | 1.58320 |
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- 85-44-9
phthalic anhydride
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ethanol
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ethyl bromoacetate
- 84-72-0
phthalic acid ethoxycarbonylmethyl ester-ethyl ester
| Conditions | Yield |
|---|---|
| (i) NaOEt, (ii) /BRN= 506456/, DMF; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With ethanol |
- Total:25 Page 1 of 1 1
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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. |