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| CAS No.: | 62689-96-7 |
|---|---|
| Name: | HEXADECANOIC-2,2-D2 ACID |
| Molecular Structure: | |
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| Formula: | C16H30D2O2 |
| Molecular Weight: | 258.413 |
| Synonyms: | 2,2-D2-Palmiticacid;2,2-d2-Palmitic acid;Palmitic acid-2,2-2H2;a-Dideuterohexadecanoicacid; |
| Density: | 0.899 g/cm3 |
| Melting Point: | 61-62.5 °C(lit.) |
| Boiling Point: | 340.6 °C at 760 mmHg |
| Flash Point: | 154.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 5.55230 |
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Specification
The Hexadecanoic-2,2-d2 acid (9CI) is an organic compound with the formula C16H30D2O2. The systematic name of this chemical is 2,2-dideuteriohexadecanoic acid. With the CAS registry number 62689-96-7, it is also named as (2,2-2H2)Hexadecanoic acid. The product's category is Saturated Fatty Acids 13C & 2H. Besides, it should be stored in a closed cool and dry palce.
Physical properties about Hexadecanoic-2,2-d2 acid (9CI) are: (1)ACD/LogP: 7.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.36; (4)ACD/LogD (pH 7.4): 4.56; (5)#H bond acceptors: 2; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 14; (8)Polar Surface Area: 37.3 Å2; (9)Index of Refraction: 1.453; (10)Molar Refractivity: 77.73 cm3; (11)Molar Volume: 287.2 cm3; (12)Polarizability: 30.81×10-24cm3; (13)Surface Tension: 33.3 dyne/cm; (14)Density: 0.899 g/cm3; (15)Flash Point: 154.1 °C; (16)Enthalpy of Vaporization: 61.66 kJ/mol; (17)Boiling Point: 340.6 °C at 760 mmHg; (18)Vapour Pressure: 3.28E-05 mmHg at 25°C.
Uses of Hexadecanoic-2,2-d2 acid (9CI): it can be used to produce 2,2-d2-hexadecanoic anhydride by heating. It will need solvent acetic anhydride with reaction time of 1.5 hours. The yield is about 88%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. 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])(CCCCCCCCCCCCCC)C(O)=O
(2)InChI: InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i15D2
(3)InChIKey: IPCSVZSSVZVIGE-DOBBINOXEW
(4)Std. InChI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i15D2
(5)Std. InChIKey: IPCSVZSSVZVIGE-DOBBINOXSA-N