3,4-Dihydroxyphenylethanol CAS#: 10597-60-1; 凯望编码 (ChemWhat Code): 66191
Identification
| 英文名 | 3,4-Dihydroxyphenylethanol |
| IUPAC Name | 4-(2-hydroxyethyl)benzene-1,2-diol |
| 分子结构 |  |
| CAS编号 | 10597-60-1 |
| EINECS Number | 600-704-3 |
| MDL Number | MFCD01320529 |
| Beilstein Registry Number | 2208118 |
| 别名 | Hydroxytyrosol 10597-60-1 3,4-Dihydroxyphenylethanol 4-(2-hydroxyethyl)benzene-1,2-diol 2-(3,4-Dihydroxyphenyl)ethanol 3,4-Dihydroxyphenethyl Alcohol dopet 3-Hydroxytyrosol 1,2-Benzenediol, 4-(2-hydroxyethyl)- 2-(3,4-Dihydroxyphenyl)ethyl Alcohol 4-(2-hydroxyethyl)-1,2-Benzenediol beta-3,4-Dihydroxyphenylethyl alcohol Dihydroxyphenylethanol MFCD01320529 QEU0NE4O90 CHEBI:68889 3,4-Dihydroxyphenethylalcohol UNII-QEU0NE4O90 Dopaol hydroxy tyrosol 3,4-dihydroxy-1-benzeneethanol 4-(2-Hydroxy-ethyl)-benzene-1,2-diol HYDROXYTYROSOL [MI] SCHEMBL44363 HYDROXYTYROSOL [INCI] Hydroxy Tyrosol (>85%) HYDROXYTYROSOL [WHO-DD] CHEMBL1950045 JUUBCHWRXWPFFH-UHFFFAOYSA- DTXSID70147451 Ba 2774 BCP31094 HY-N0570 2-(3,4-Di-hydroxyphenyl)-ethanol s3826 3-Hydroxytyrosol, >=98% (HPLC) 3-Hydroxytyrosol, analytical standard AKOS003368868 AC-5308 CCG-266246 DB12771 AS-10017 SY017402 AM20020163 CS-0009107 D2756 NS00023400 EN300-117537 A801346 Q744577 Q-100040 BRD-K04809113-001-01-7 3,4-Dihydroxyphenethyl Alcohol;3,4-Dihydroxyphenyl ethanol InChI=1/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 |
| 分子式 | C8H10O3 |
| 分子量 | 154.16 |
| InChI | InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 |
| InChI Key | JUUBCHWRXWPFFH-UHFFFAOYSA-N |
| Isomeric SMILES | C1=CC(=C(C=C1CCO)O)O |
Physical Data
| Appearance | slight yellow viscous liquid |
| Purity | 99% min |
| Melting Point, °C | Solvent (Melting Point) |
| 70 – 71 | methanol |
| 80 – 82 | |
| 82 – 84 | methanol, H2O |
| 81 – 83 | CH2Cl2, CCl4 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Adsorption isotherm | H2O | 20 | styrene-divinylobenzene XAD-4 resin, Rohm and Haas Co. |
| Adsorption isotherm | H2O | 20 | styrene-divinylobenzene XAD-7HP resin, Rohm and Haas Co. |
| Adsorption isotherm | H2O | 20 | styrene-divinylobenzene XAD-16 resin, Rohm and Haas Co. |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | ||
| Chemical shifts, Spectrum | 1H | water-d2 | 24.84 | |
| Chemical shifts | 1H | CD3OD | 500 | |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | |
| Chemical shifts, Spectrum | 1H | CD3OD | 300 | |
| Chemical shifts, Spectrum | 13C | CD3OD | 126 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Intensity of IR bands, Bands, Spectrum | |
| Spectrum | |
| Spectrum | |
| Bands | sodium chloride |
| Bands | |
| Bands | |
| Bands | potassium bromide |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) |
| Spectrum | |
| methanol | |
| Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With Pd/C; hydrogen In tetrahydrofuran for 3h; | 98% |
| With hydrogen; 10% Pd/C In ethyl acetate at 20℃; for 2h; Inert atmosphere; Experimental Procedure Example 1 1: Preparation of hydro xytyrosol from 2-(3.4-bisbenzyloxy-phenyl)ethanol (8)To a 50 mL round-bottom flask, 2-(3,4-bisbenzyloxyphenyl)ethanol (1.04 g, 3.11 mmol) and ethyl acetate (15 mL) were charged. The reaction system was protected by N2 gas and 10% Pd/C (0.33 g) was quickly added to the flask. The reaction mixture was stirred at room temperature under an atmosphere of hydrogen gas (balloon) for 2 h. After filtration of the catalyst and evaporation of the solvent, 0.46 g (96%) of a light yellow oil was obtained.¾ NMR (400 MHz, DMSO-<¾): δ 8.69 (br s, 1 H), 8.59 (br s, 1 H), 6.60 (d, J= 7.8 Hz, 1 H), 6.58 (d, J= 2.0 Hz, 1 H), 6.42 (dd, J= 7.8, 2.0 Hz, 1 H), 4.55 (t, J= 5.2 Hz, 1 H, -OH), 3.50 (m, 2 H), 2.53 (t, .7= 7.3 Hz, 2 H). 13C NMR (100 MHz, DMSO-«¾): δ 144.9, 143.4, 130.31, 119.6, 116.4, 115.5, 62.7, 38.6. | 96% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (91.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (93.48%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under room temperature away from light |
| HS Code | |
| Storage | Under room temperature away from light |
| Shelf Life | 2 years |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 154.166 |
| logP | 0.718 |
| HBA | 1 |
| HBD | 3 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 60.69 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 3,4-Dihydroxyphenylethanol CAS#: 10597-60-1 has anti-inflammatory, vasodilatory, and antibacterial effects. It can prevent atherosclerosis, reduce the incidence of certain cancers. it has strong antioxidant activity and the potential to lower the incidence of cancer. |
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