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| CAS No.: | 39756-30-4 |
|---|---|
| Name: | Hexadecanoic-d31 acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C16HD31O2 |
| Molecular Weight: | 287.62 |
| Synonyms: | HEXADECANOIC-D31 ACID;HEXADECANOIC-D ACID;PALMITIC-D 31 ACID;PALMITIC ACID (D31);PALMITIC-D31 ACID, 98 ATOM % D;hexadecanoic-d=;Hexadecanoic Acid-D31 |
| Density: | 1.001 g/cm3 |
| Melting Point: | 61-64 °C(lit.) |
| Boiling Point: | 340.6 °C at 760 mmHg |
| Flash Point: | 154.1 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 5.55230 |
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Specification
The Hexadecanoic-d31 acid is an organic compound with the formula C16HD31O2. The systematic name of this chemical is (~2~H_31_)hexadecanoic acid. With the CAS registry number 39756-30-4, it is also named as Palmitic acid-d31.
Physical properties about Hexadecanoic-d31 acid 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)ACD/BCF (pH 5.5): 25738.91; (6)ACD/BCF (pH 7.4): 412.92; (7)ACD/KOC (pH 5.5): 29677.7; (8)ACD/KOC (pH 7.4): 476.11; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 77.73 cm3; (15)Molar Volume: 287.2 cm3; (16)Polarizability: 30.81×10-24cm3; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 1.001 g/cm3; (19)Flash Point: 154.1 °C; (20)Enthalpy of Vaporization: 61.66 kJ/mol; (21)Boiling Point: 340.6 °C at 760 mmHg; (22)Vapour Pressure: 3.28E-05 mmHg at 25°C.
Uses of Hexadecanoic-d31 acid: it can be used to produce hentriaconta-C-deuterio-hexadecanoic acid methyl ester by heating. It will need reagent HCl with reaction time of 1 hour. The yield is about 92%.
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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])(C([2H])([2H])C(=O)O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H] )[2H]
(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)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2
(3)InChIKey: IPCSVZSSVZVIGE-SAQPIRCFEK
(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)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2
(5)Std. InChIKey: IPCSVZSSVZVIGE-SAQPIRCFSA-N