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| CAS No.: | 102611-15-4 |
|---|---|
| Name: | DECANOIC-10,10,10-D3 ACID |
| Molecular Structure: | |
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| Formula: | C10H17D3O2 |
| Molecular Weight: | 175.244 |
| Synonyms: | (10,10,10-2H3)Decanoic acid;Decanoic-10,10,10-d3 acid (9CI); |
| Density: | 0.931 g/cm3 |
| Melting Point: | 30-32 °C(lit.) |
| Boiling Point: | 269.557 °C at 760 mmHg |
| Flash Point: | 121.777 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 3.21170 |
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Specification
The Decanoic-10,10,10-d3 acid has the CAS registry number 102611-15-4. This chemical's molecular formula is C10H17D3O2 and molecular weight is 175.28. What's more, its systematic name is (10,10,10-2H3)Decanoic acid.
Physical properties of Decanoic-10,10,10-d3 acid are: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.964; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 68.113; (6)ACD/BCF (pH 7.4): 1.094; (7)ACD/KOC (pH 5.5): 425.96; (8)ACD/KOC (pH 7.4): 6.844; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 49.942 cm3; (15)Molar Volume: 188.229 cm3; (16)Polarizability: 19.799×10-24cm3; (17)Surface Tension: 33.191 dyne/cm; (18)Density: 0.931 g/cm3; (19)Flash Point: 121.777 °C; (20)Enthalpy of Vaporization: 53.632 kJ/mol; (21)Boiling Point: 269.557 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])CCCCCCCCC(=O)O
(2)InChI: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/i1D3
(3)InChIKey: GHVNFZFCNZKVNT-FIBGUPNXSA-N