Ascorbyl Palmitate CAS#: 137-66-6; 凯望编码 (ChemWhat Code): 1411558
Identification
| 英文名 | Ascorbyl Palmitate |
| IUPAC Name | [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate |
| 分子结构 |  |
| CAS编号 | 137-66-6 |
| EINECS Number | 205-305-4 |
| MDL Number | MFCD00005377 |
| Beilstein Registry Number | 96552 |
| 别名 | ASCORBYL PALMITATE 137-66-6 L-Ascorbyl 6-palmitate 6-O-Palmitoyl-L-ascorbic acid L-Ascorbic acid 6-palmitate L-Ascorbic acid, 6-hexadecanoate (S)-2-((R)-3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl palmitate L-Ascorbyl palmitate Ascorbyl monopalmitate Ascorbic palmitate Cetyl ascorbate 6-O-Palmitoylascorbic acid L-Ascorbic acid 6-hexadecanoate C22H38O7 6-O-Palmitoyl ascorbate Ins no.304 Ascorbyl palmitate [NF] Ascorbyl palmitate (VAN) UNII-QN83US2B0N Ins-304 |
| 分子式 | C22H38O7 |
| 分子量 | 414.5 |
| InChI | InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3/t17-,21+/m0/s1 |
| InChI Key | QAQJMLQRFWZOBN-LAUBAEHRSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O |
Physical Data
| Appearance | White to light-yellow powder |
| Melting Point, °C | Solvent (Melting Point) |
| 113.1 | |
| 114.2 | |
| 170 – 174 | |
| 114 – 120 | |
| 112 – 114 | |
| 114 – 116 | |
| 116 – 117 | ethanol, petroleum ether |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| IR spectrum of the complex | 0 – 100 | L-Dipalmitoylphosphatidylcholine | |
| Further physical properties of the complex | L-Dipalmitoylphosphatidylcholine | ||
| IR spectrum of the complex | 20 – 70 | 1,2-diperdeuteriopalmitoyl-sn-glycero-3-phosphocholine | |
| Further physical properties of the complex | 1,2-diperdeuteriopalmitoyl-sn-glycero-3-phosphocholine | ||
| IR spectrum of the complex | 0 – 100 | 1,2-dipalmitoyl-3-sn-phosphatidylethanolamine | |
| IR spectrum of the complex | 20 – 70 | 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | ||
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 300 | |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | ||
| Chemical shifts | 1H | acetone-d6 | 300 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands, Spectrum | ||
| Bands, Spectrum | potassium bromide | |
| Near IR (NIR), Bands, Spectrum | 25 | |
| Spectrum | ||
| Mid IR (MIR), Bands | nujol | |
| Bands | neat (no solvent) |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | 246 | |
| Spectrum | ethanol | |
| Absorption maxima | methanol | 245 |
| Absorption maxima | methanol | 240, 242 |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of Ascorbyl Palmitate CAS 137-66-6
| Conditions | Yield |
| With dmap at 80℃; for 8h; Temperature; Reagent/catalyst; | 99.45% |
| Experimental Procedure Put palmitic anhydride (50g, 0.101mol), vitamin C (17.61g, 0.100mol) and DMAP (0.05g) into a 250mL four-necked flask with reflux and heating device, slowly raise the temperature to 80°C, react for 8 hours, and sample HPLC test showed that vitamin C residue ≤0.5% is qualified, stop heating, add n-hexane (200g) dropwise, drip in 0.5 hours, cool to 5-10, stir for 1 hour, filter, cool at 0-5 The filter cake was washed with hexane 3 times and dried to obtain the product vitamin C palmitate (41.29 g, 0.0994 mol), which was white crystals in appearance, HPLC purity: 99.84%, and molar yield: 99.45%. |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H319 (46.15%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (62.31%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
| Precautionary Statement Codes | P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | At room temperature away from light |
| HS Code | |
| Storage | At room temperature away from light |
| Shelf Life | 2 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 414.54 |
| logP | 8.212 |
| HBA | 7 |
| HBD | 3 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 113.29 |
| Rotatable Bond (RotB) | 18 |
| Matching Veber Rules | 1 |
| Quantitative Results | ||
| 1 of 150 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Inhibition of hair growth | |
| 2 of 150 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | STABLE LIQUID SUSPENSION FORMULATION COMPRISING SYNTHETIC STEROIDS AND PROCESS FOR PRODUCING THE SAME | |
| 3 of 150 | Comment (Pharmacological Data)scription | Bioactivities present |
| Reference | PHARMACEUTICAL DELIVERY SYSTEMS FOR HYDROPHOBIC DRUGS AND COMPOSITIONS COMPRISING SAME | |
| 4 of 150 | Comment (Pharmacological Data)scription | Bioactivities present |
| Reference | Personal care compositions | |
| 5 of 150 | Comment (Pharmacological Data)scription | Bioactivities present |
| Reference | Measurement of superoxide dismutase-like activity of natural antioxidants. | |
| 6 of 150 | Comment (Pharmacological Data)scription | Bioactivities present |
| Reference | Evaluation of peppermint oil and ascorbyl palmitate as inhibitors of cytochrome P4503A4 activity in vitro and in vivo | |
| 7 of 150 | Comment (Pharmacological Data)scription | Bioactivities present |
| Reference | Lipid-improving agent and composition containing lipid-improving agent | |
| 8 of 150 | Comment (Pharmacological Data)scription | Bioactivities present |
| Reference | Biosynthesis of ascorbyl benzoate in organic solvents and study of its antioxygenic and antimicrobial properties |
| Use Pattern |
| Ascorbyl Palmitate CAS#: 137-66-6 is an efficient, safe, and non-toxic liposoluble nutritional antioxidant that is insoluble in water and vegetable oil. It appears as a white powder with a slight citrus odor. |
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