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| CAS No.: | 51685-57-5 |
|---|---|
| Name: | 2,2,4-TRIMETHYLPENTANE-D18 |
| Molecular Structure: | |
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| Formula: | C8D18 |
| Molecular Weight: | 132.088 |
| Synonyms: | Perdeuterated isooctane;Pentane-1,1,1,3,3,4,5,5,5-d9, 2,2,4-tri(methyl-d3)-; |
| Density: | 0.821 g/cm3 |
| Melting Point: | -107 °C (lit.) |
| Boiling Point: | 98.8 °C at 760 mmHg |
| Flash Point: | 18 °F |
| Hazard Symbols: |
 F,  Xn
|
| Risk Codes: | 11-20/22-36/37/38 |
| Safety: | 16-26-33-36/37/39 |
| Transport Information: | UN 1262 |
| PSA: | 0.00000 |
| LogP: | 3.07860 |
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Specification
The 2, 2, 4-Trimethylpentane-d18, with the CAS registry number 51685-57-5, is also known as Pentane-1, 1, 1, 3, 3, 4, 5, 5, 5-d9, 2, 2, 4-tri(methyl-d3)-. This chemical's molecular formula is C8D18 and molecular weight is 132.34. What's more, its systematic name is 2, 2, 4-Tris[(2H3)methyl](2H9)pentane. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about 2, 2, 4-Trimethylpentane-d18 are: (1)ACD/LogP: 4.46 ; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.46; (4)ACD/LogD (pH 7.4): 4.46; (5)ACD/BCF (pH 5.5): 1435.33; (6)ACD/BCF (pH 7.4): 1435.33; (7)ACD/KOC (pH 5.5): 6329.15; (8)ACD/KOC (pH 7.4): 6329.15; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Vapour Pressure: 45.2 mmHg at 25°C; (13)Index of Refraction: 1.4; (14)Molar Refractivity: 39.03 cm3; (15)Molar Volume: 161 cm3; (16)Polarizability: 15.47×10-24 cm3; (17)Surface Tension: 20.5 dyne/cm; (18)Density: 0.821 g/cm3; (19)Enthalpy of Vaporization: 30.79 kJ/mol; (20)Boiling Point: 98.8 °C at 760 mmHg.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is highly flammable, and it may catch fire on contacting with an ignition source. Hence, keep it away from sources of ignition.
You can still convert the following datas into molecular structure:
(1) SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
(2) InChI: InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3/i1D3,2D3,3D3,4D3,5D3,6D2,7D
(3) InChIKey: NHTMVDHEPJAVLT-FKVAJJEHEB