1-Hydroxy-2-butanone
(Synonyms: 1-羟基-2-丁酮) 目录号 : GC61643
1-Hydroxy-2-butanone属于一类称为 α-羟基酮的有机化合物。与先天性代谢紊乱腹腔疾病有关，具有抗结核活性
Cas No.:5077-67-8
Sample solution is provided at 25 µL, 10mM.
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Quality Control & SDS
- View current batch:
- Purity: >96.00%
- COA (Certificate Of Analysis)
- SDS (Safety Data Sheet)
- Datasheet
1-Hydroxy-2-butanone is a natural compound isolated from Bomboo Juice with antitubercular activity[1].
[1]. Vanessa Faugeroux, et al. Synthesis and biological evaluation of conformationally constrained analogues of the antitubercular agent ethambutol. Bioorg Med Chem. 2007 Sep 1;15(17):5866-76.
| Cas No. | 5077-67-8 | SDF | |
| 别名 | 1-羟基-2-丁酮 | ||
| Canonical SMILES | CCC(CO)=O | ||
| 分子式 | C4H8O2 | 分子量 | 88.11 |
| 溶解度 | DMSO : 100 mg/mL (1134.94 mM; Need ultrasonic) | 储存条件 | Store at -20°C |
| General tips | 请根据产品在不同溶剂中的溶解度选择合适的溶剂配制储备液；一旦配成溶液，请分装保存，避免反复冻融造成的产品失效。 储备液的保存方式和期限：-80°C 储存时，请在 6 个月内使用，-20°C 储存时，请在 1 个月内使用。 为了提高溶解度，请将管子加热至37℃，然后在超声波浴中震荡一段时间。 |
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| Shipping Condition | 评估样品解决方案：配备蓝冰进行发货。所有其他可用尺寸：配备RT，或根据请求配备蓝冰。 | ||
| 制备储备液 | |||
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1 mg | 5 mg | 10 mg |
| 1 mM | 11.3494 mL | 56.7472 mL | 113.4945 mL |
| 5 mM | 2.2699 mL | 11.3494 mL | 22.6989 mL |
| 10 mM | 1.1349 mL | 5.6747 mL | 11.3494 mL |
| 第一步：请输入基本实验信息（考虑到实验过程中的损耗，建议多配一只动物的药量） | ||||||||||
| 给药剂量 | mg/kg |  |
动物平均体重 | g | |
每只动物给药体积 | ul | |
动物数量 | 只 |
| 第二步：请输入动物体内配方组成（配方适用于不溶于水的药物；不同批次药物配方比例不同，请联系GLPBIO为您提供正确的澄清溶液配方） | ||||||||||
| % DMSO % % Tween 80 % saline | ||||||||||
| 计算重置 | ||||||||||
计算结果:
工作液浓度： mg/ml；
DMSO母液配制方法： mg 药物溶于 μL DMSO溶液（母液浓度 mg/mL，
体内配方配制方法：取 μL DMSO母液，加入 μL PEG300，混匀澄清后加入μL Tween 80，混匀澄清后加入 μL saline，混匀澄清。
1. 首先保证母液是澄清的；
2.
一定要按照顺序依次将溶剂加入，进行下一步操作之前必须保证上一步操作得到的是澄清的溶液，可采用涡旋、超声或水浴加热等物理方法助溶。
3. 以上所有助溶剂都可在 GlpBio 网站选购。
[Determination of 1-Hydroxy-2-butanone in urine by gas chromatography]
Zhonghua Lao Dong Wei Sheng Zhi Ye Bing Za Zhi 2016 Oct 20;34(10):775-777.PMID:28043255DOI:10.3760/cma.j.issn.1001-9391.2016.10.015.
Objective: To establish a method for the determination of 1-Hydroxy-2-butanone in urine by gas chromatography. Methods: Urine samples were acidified with hydrochloric acid, and then stored in the refrigerator . After thawing under natural conditions, urine volume of 2.0 ml was extracted by C18 solid phase, using methanol volume of 2.0 ml elution, detected by gas chromatography with FID detector and quantified by external standard method. Results: The measurement range of method is 0.986 ~32.88 μg/ml, correlation coefficient (r) =0.999 7, detection limit is 0.13 μg/ml; The recovery is 88.1% ~92.2% ; The precision is 1.4% ~3.2%. Conclusion: This method has a high sensitivity and simple processing. All technical indicators can meet the requirements of the determination method.
Selective Conversion of Cellulose to Hydroxyacetone and 1-Hydroxy-2-butanone with Sn-Ni Bimetallic Catalysts
ChemSusChem 2019 May 21;12(10):2154-2160.PMID:30767387DOI:10.1002/cssc.201900172.
The high-value-added chemicals hydroxyacetone (HA) and 1-Hydroxy-2-butanone (HB) were produced from agricultural waste over a Ni3 Sn4 -SnOx catalyst. The Sn-Ni intermetallic compound and SnOx acted as the active sites for HA and HB production by selectively cleaving the target C-C and C-O bonds. Approximately 70 % of the total HA and HB yield was obtained by selective hydrogenolysis of cellulose. This strategy expands the application of cellulose towards renewable production of high-value C3 and C4 keto-alcohols from cellulosic biomass.
Oxidation of 3-butene-1,2-diol by alcohol dehydrogenase
Chem Res Toxicol 1996 Oct-Nov;9(7):1127-34.PMID:8902267DOI:10.1021/tx960090e.
3-Butene-1,2-diol (BDD) is a metabolite of the carcinogenic petrochemical 1,3-butadiene. BDD is produced by cytochrome P450-mediated oxidation of 1,3-butadiene to butadiene monoxide, followed by enzymatic hydrolysis by epoxide hydrolase. The metabolic disposition of BDD is unknown. The current work characterizes BDD oxidation by purified horse liver alcohol dehydrogenase (ADH) and by cytosolic ADH from mouse, rat, and human liver. BDD is oxidized by purified horse liver ADH in a stereoselective manner, with (S)-BDD oxidized at approximately 7 times the rate of (R)-BDD. Attempts to detect and identify metabolites of BDD using purified horse liver ADH demonstrated formation of a single stable metabolite, 1-Hydroxy-2-butanone (HBO). A second possible metabolite, 1-hydroxy-3-butene-2-one (HBONE), was tentatively identified by GC/MS, but HBONE formation could not be clearly attributed to BDD oxidation, possibly due to its rapid decomposition in the incubation mixture. Formation of HBO by ADH was dependent upon reaction time, protein concentration, substrate concentration, and the presence of NAD. Inclusion of GSH or 4-methylpyrazole in the incubation mixture resulted in inhibition of HBO formation. Based on these results and other lines of evidence, a mechanism is proposed for HBO formation involving generation of several potentially reactive intermediates which could contribute to toxicity of 1,3-butadiene in exposed individuals. Comparison of kinetics of BDD oxidation in rat, mouse, and human liver cytosol did not reveal significant differences in catalytic efficiency (Vmax/K(m)) between species. These results may contribute to a better understanding of 1,3-butadiene metabolism and toxicity.
Detection of carboxylic acids and inhibition of hippuric acid formation in rats treated with 3-butene-1,2-diol, a major metabolite of 1,3-butadiene
Drug Metab Dispos 2003 Aug;31(8):986-92.PMID:12867486DOI:10.1124/dmd.31.8.986.
Epidemiological studies have indicated that 1,3-butadiene exposure is associated with an increased risk of leukemia. In human liver microsomes, 1,3-butadiene is rapidly oxidized to butadiene monoxide, which can then be hydrolyzed to 3-butene-1,2-diol (BDD). In this study, BDD and several potential metabolites were characterized in the urine of male B6C3F1 mice and Sprague-Dawley rats after BDD administration (i.p.). Rats given 1420 micromol kg(-1) BDD excreted significantly greater amounts of BDD relative to rats administered 710 micromol kg(-1) BDD. Rats administered 1420 or 2840 micromol kg(-1) BDD excreted significantly greater amounts of BDD per kilogram of body weight than mice given an equivalent dose. Trace amounts of 1-Hydroxy-2-butanone and the carboxylic acid metabolites, crotonic acid, propionic acid, and 2-ketobutyric acid, were detected in mouse and rat urine after BDD administration. Because of the identification of the carboxylic acid metabolites and because of the known ability of carboxylic acids to conjugate coenzyme A, which is critical for hippuric acid formation, the effect of BDD treatment on hippuric acid concentrations was investigated. Rats given 1420 or 2272 micromol kg(-1) BDD had significantly elevated ratios of benzoic acid to hippuric acid in the urine after treatment compared with control urine. However, this effect was not observed in mice administered 1420 or 2840 micromol kg(-1) BDD. Collectively, the results demonstrate species differences in the urinary excretion of BDD and show that BDD administration in rats inhibits hippuric acid formation. The detection of 1-Hydroxy-2-butanone and the carboxylic acids also provides insight regarding pathways of BDD metabolism in vivo.
Protonation thermochemistry of selected hydroxy- and methoxycarbonyl molecules
J Phys Chem A 2005 Dec 29;109(51):11851-9.PMID:16366636DOI:10.1021/jp054955l.
The gas-phase basicities of a representative set of hydroxy- and methoxycarbonyl compounds (hydroxyacetone, 1, 3-hydroxybutanone, 2, 3-hydroxy-3-methylbutanone, 3, 1-Hydroxy-2-butanone, 4, 4-hydroxy-2-butanone, 5, 5-hydroxy-2-pentanone, 6, methoxyacetone, 7, 3-methoxy-2-butanone, 8, 4-methoxy-2-butanone, 9, and 5-methoxy-2-pentanone, 10) were experimentally determined by the equilibrium method using Fourier transform ion cyclotron resonance and high-pressure mass spectrometry techniques. The latter method allows the measurement of proton transfer equilibrium constants at various temperatures and thus the estimate of both the proton affinities and the protonation entropies of the relevant species. Quantum chemical calculations at the G3 and the B3LYP/6-311+G(3df,2p)//6-31G(d) levels of theory were undertaken in order to find the most stable structures of the neutrals 1-10 and their protonated forms. Conformational and vibrational analyses have been done with the aim of obtaining a theoretical estimate of the protonation entropies.