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| CAS No.: | 117121-81-0 |
|---|---|
| Name: | ETHYL-D5 ACETATE-D3 |
| Molecular Structure: | |
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|
|
| Formula: | C4D8O2 |
| Molecular Weight: | 96.15 |
| Synonyms: | Acetic-3acid, ethyl-5 ester (9CI);Ethyl-5 acetate-3 (6CI);Ethyl Acetate-D8;(2H5)Ethyl (2H3)acetate; |
| Density: | 0.98 g/cm3 |
| Melting Point: | -84 °C |
| Boiling Point: | 73.9 °C at 760 mmHg |
| Flash Point: | -3 °C |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 16-26-36/37/39 |
| Transport Information: | UN 1173 |
| PSA: | 26.30000 |
| LogP: | 0.56940 |
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Specification
The Acetic-2,2,2-D3 acid,ethyl-1,1,2,2,2-D5 ester with CAS registry number of 117121-81-0 is also known as Ethyl Acetate-D8. The systematic name is (2H5)Ethyl (2H3)acetate. The chemical should be sealed in a ventilated and dry place in 20 degrees below zero. In addition, the formula is C4D8O2 and the molecular weight is 96.15.
Physical properties about Acetic-2,2,2-D3 acid,ethyl-1,1,2,2,2-D5 ester are: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 2.03; (6)ACD/BCF (pH 7.4): 2.03; (7)ACD/KOC (pH 5.5): 57.85; (8)ACD/KOC (pH 7.4): 57.85; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.373; (14)Molar Refractivity: 22.35 cm3; (15)Molar Volume: 98 cm3; (16)Polarizability: 8.86×10-24cm3; (17)Surface Tension: 23.5 dyne/cm; (18)Density: 0.98 g/cm3; (19)Flash Point: °C; (20)Enthalpy of Vaporization: 31.94 kJ/mol; (21)Boiling Point: 73.9 °C at 760 mmHg; (22)Vapour Pressure: 112 mmHg at 25 °C.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection and keep away from sources of ignition. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. SMILES: [2H]C([2H])([2H])C([2H])([2H])OC(=O)C([2H])([2H])[2H]
2. InChI: InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i1D3,2D3,3D2
3. InChIKey: XEKOWRVHYACXOJ-AUOAYUKBEW
4. Std. InChI: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i1D3,2D3,3D2
5. Std. InChIKey: XEKOWRVHYACXOJ-AUOAYUKBSA-N