BETA-HYDROXYISOVALERIC ACID CAS#: 625-08-1; 凯望编码 (ChemWhat Code): 59164
Identification
| 英文名 | BETA-HYDROXYISOVALERIC ACID |
| IUPAC Name | 3-hydroxy-3-methylbutanoic acid |
| 分子结构 |  |
| CAS编号 | 625-08-1 |
| EINECS Number | No data available |
| MDL Number | MFCD00059081 |
| Beilstein Registry Number | 1743952 |
| 别名 | 3-hydroxy-3-methyl-Butanoic acid;3-Hydroxy-3-methylbutanoic acid;3-Hydroxy-3-methylbutansäure;3-hydroxy-3-methyl-Butyric acid;3-Hydroxy-3-methylbutyric acid;3-hydroxy-isovaleric acid;3-Hydroxyisovaleric acid;3-OH-isovaleric acid |
| 分子式 | C5H10O3 |
| 分子量 | 118.131 |
| InChI | InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7) |
| InChI Key | AXFYFNCPONWUHW-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(CC(=O)O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN111039774 | Process for producing aliphatic carboxylic acid compound and pyridine compound adduct of aliphatic ketone compound (by machine translation) | 2020 |
| US2018/303821 | MEMBRANE ACTIVE MOLECULES | 2018 |
| US5348979 | Method of promoting nitrogen retention in humans | 1994 |
Physical Data
| Appearance | Pale yellow oil |
| Solubility | Soluble in water and ethanol. |
| Flash Point | 113 ºC |
| Refractive index | n20/D 1.4415(lit.) |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| -80 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 127 | 5 |
| 88 | 1 |
| 94 – 97 | 2.5 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.4382 | 589 | 25 |
| 1.4396 | 589 | 25 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.077 | 4 | 25 |
| 0.9384 | 4 | 20 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | water-d2 | 24.84 | |
| Chemical shifts | 13C | water-d2 | 24.84 | |
| Chemical shifts, Spectrum | 1H | water-d2, aq. phosphate buffer | 24.84 | 800 |
| Chemical shifts | 1H | aq. buffer, water-d2 | 26.84 | 600.1 |
| Spectrum | 13C | D2O | 151 | |
| Spectrum | 13C | D2O | 63 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), time-of-flight mass spectra (TOFMS), spectrum |
| fragmentation pattern, spectrum |
| Tandem mass spectrometry, ESI (Electrospray ionisation), Negative ion spectroscopy, Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 25℃; for 2h; | 75% |
| With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 25℃; for 2h; | 75% |
| With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide | 12mg |
| With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; for 2h; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.78%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Class 9; Packaging Group: III; UN Number: 3334 |
| Under the room temperature and away from light | |
| HS Code | 291819 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 118.133 |
| logP | -0.082 |
| HBA | 3 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 57.53 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| BETA-HYDROXYISOVALERIC ACID CAS#: 625-08-1 Pharmaceuticals |
| BETA-HYDROXYISOVALERIC ACID CAS#: 625-08-1 Food/food additives |
| nutraceutical composition, in combination with grape seed extract, withania extract, optionally ornithine alpha-ketoglutarate, creatine, amino acids and/or vitamins |
| As anabolic steroid |
| Contrasting fatigue feeling |
| Improving physical performances |
| Increase the muscle mass in the cachexia conditions |
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认证生产商 | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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其他供应商 | |
| Watson International Limited | 访问Watson官网 |
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