2-oxoacetic acid hydrate

• ChemBase编号: 102881
• 分子式: C2H4O4
• 平均质量: 92.05076
• 单一同位素质量: 92.01095861
• SMILES: O.OC(=O)C=O
• Canonical SMILES: O=CC(=O)O.O
• InChI: InChI=1S/C2H2O3.H2O/c3-1-2(4)5;/h1H,(H,4,5);1H2
• InChIKey: MOOYVEVEDVVKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxoacetic acid hydrate
• IUPAC传统名: glyoxalate, glyoxylate hydrate; glyoxylic acid hydrate
• 别名: 单水合乙醛酸; 氧代乙酸; 甲酰甲酸; 乙醛酸 一水合物; Oxoacetic Acid; Formylformic Acid; Glyoxalic Acid; GLYOXYLIC ACID MONOHYDRATE FREE ACID; GLYOXYLIC ACID, 97%; Oxoethanoic acid; Glyoxylic acid monohydrate; 2-Oxoacetic Acid Monohydrate; Glyoxalic Acid Monohydrate; Formylformic Acid Monohydrate; NSC 27785 Monohydrate; Oxalaldehydic Acid Monohydrate; Oxoacetic Acid Monohydrate; Oxoethanoic Acid Monohydrate; α-Ketoacetic Acid Monohydrate; Glyoxylic Acid Monohydrate

登记号

• CAS号: 563-96-2
• EC号: 206-058-5
• MDL号: MFCD00149497
• Beilstein号: 969535
• 默克索引号: 144511
• PubChem SID: 24895036; 24873398; 162088776
• PubChem CID: 15620607

理论计算性质

• Acid pKa: 2.6053126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9385595
• LogD (pH = 7.4): -3.6401994
• Log P: -0.13367504
• 摩尔折射率: 13.5 cm^3
• 极化性: 5.255616 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; H2O: soluble0.1 g/mL, clear
• 外观: Off-White Solid
• 熔点: ~57 °C; 48-52°C; 49-51°C; 49-52 °C(lit.); 50-52°C
• 沸点: 100 °C(lit.); 100°C; 100°C
• 闪点: > 110°C; >110°C(230°F); 110 °C; 230 °F
• 密度: 1.4 g/ml

安全信息

• 保存条件: 0°C, Desiccate; Refrigerator, Under Inert Atmosphere
• 保存注意事项: Hygroscopic
• RTECS编号: MD4550000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3261; UN3261
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 34; 34-43; 41-43; R:34
• 安全公开号: 20-26-36/37/39-45; 26-36/37/39; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• 欧盟危险货物分类: C4
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 154
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318-H317-H303; H317-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~98%; ≥97.0% (T); 97%; 98%
• 级别: purum
• 线性分子式: HCOCO2H · H2O

详细说明

MP Biomedicals - 02104891

Monohydrate
Free Acid
Crystalline
Purity: ~98%

MP Biomedicals - 05208201

MP Biomedicals Rare Chemical collection

Sigma Aldrich - G10601

包装
10, 25, 100 g in poly bottle
Application
用于合成一种高效亲双烯体亚硫酰基马来酸，用于对映选择性的 Diels-Alder 环加成。1发生 Friedel-Crafts 和环缩合反应，分别形成双(五甲苯基)乙酸2和 β-咔啉3。
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. G10601.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - G755000

Occurs in unripe fruit and in young green leaves; has also been found in very young sugar beets.

参考文献

• Lelieveld, J., et al.: Nature, 452, 737 (2008)
• da Silva, G., et al.: Environ. Sci. Technol., 44, 250 (2008)
• For reaction with tryptamine hydrochloride, followed by cyclization to give 1,2,3,4-tetrahydro-?-carboline, see: Org. Synth. Coll., 6, 965 (1988).
• Reagent for transthioacetalization of dithioacetal groups from protected aldehydes and ketones in acetic acid catalyzed by mineral acid: Synthesis, 694 (1976); for alternative methods of dithioacetal cleavage, see 1,3-Dithiane, A10505.