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| CAS No.: | 55320-65-5 |
|---|---|
| Name: | HEXANOIC-2,2-D2 ACID |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C6H10D2O2 |
| Molecular Weight: | 118.144 |
| Synonyms: | CAPROIC ACID-2,2-D2;HEXANOIC ACID-2,2-D2;HEXANOIC-2,2-D2 ACID;HEXANOIC-2,2-D2 ACID, 98 ATOM % D;(S)-(+)-Pregabalin-d4 (aminomethyl-d2;Hexanoic--d2 Acid |
| Density: | 0.967 g/cm3 |
| Melting Point: | -3 °C(lit.) |
| Boiling Point: | 204.6 °C at 760 mmHg |
| Flash Point: | 90.3 °C |
| Hazard Symbols: |
 C
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| Risk Codes: | 20/21/22-34 |
| Safety: | 23-26-27-36/37/39-45 |
| PSA: | 37.30000 |
| LogP: | 1.65130 |
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Specification
The Hexanoic-2,2-d2 acid(9CI) is an organic compound with the formula C6H10D2O2. The systematic name of this chemical is 2,2-dideuteriohexanoic acid. With the CAS registry number 55320-65-5, it is also named as Caproic acid-2,2-d2. Besides, it should be stored in a closed cool and dry place.
Physical properties about Hexanoic-2,2-d2 acid(9CI) are: (1)ACD/LogP: 1.84; (2)#H bond acceptors: 2; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 37.3 Å2; (6)Index of Refraction: 1.427; (7)Molar Refractivity: 31.41 cm3; (8)Molar Volume: 122.2 cm3; (9)Polarizability: 12.45×10-24cm3; (10)Surface Tension: 32.8 dyne/cm; (11)Density: 0.967 g/cm3; (12)Flash Point: 90.3 °C; (13)Enthalpy of Vaporization: 46.61 kJ/mol; (14)Boiling Point: 204.6 °C at 760 mmHg; (15)Vapour Pressure: 0.158 mmHg at 25°C.
Preparation of Hexanoic-2,2-d2 acid(9CI): this chemical can be prepared by carbon dioxide and d&2e. This reaction will need reagent Mg. The yield is about 58%.
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Uses of Hexanoic-2,2-d2 acid(9CI): it can be used to produce 2-Butyl-[2-D]hexansaeure. It will need reagents Diisopropylamine, 20 percent BuLi and solvent tetrahydrofuran, hexane. The yield is about 68%.
![Hexanoic-2,2-d2 acid(9CI) and 1-bromo-butane can be used to produce 2-Butyl-[2-D]hexansaeure](/UserFilesUpload/Uses of Hexanoic-2,2-d2 acid(9CI).gif)
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical can cause burns. When you are using it, wear suitable gloves and eye/face protection and do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). Please take off immediately all contaminated clothing. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])(CCCC)C(O)=O
(2)InChI: InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i5D2
(3)InChIKey: FUZZWVXGSFPDMH-BFWBPSQCES
(4)Std. InChI: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i5D2
(5)Std. InChIKey: FUZZWVXGSFPDMH-BFWBPSQCSA-N