(2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid

• ChemBase编号: 61801
• 分子式: C20H18O8
• 平均质量: 386.35212
• 单一同位素质量: 386.10016754
• SMILES: C(=O)([C@@H](OC(=O)c1ccc(cc1)C)[C@H](OC(=O)c1ccc(cc1)C)C(=O)O)O
• Canonical SMILES: OC(=O)[C@H]([C@@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
• InChIKey: CMIBUZBMZCBCAT-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid
• IUPAC传统名: (2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid
• 别名: 二对甲苯酰基-D-酒石酸; (+)-O,O′-二对甲苯酰基-D-酒石酸; (2S,3S)-2,3-Bis((4-methylbenzoyl)oxy)succinic acid; Di-p-toluoyl-D-tartaric acid; Di-p-toluoyl-D-tartaric acid; (+)-O,O′-Di-p-toluoyl-D-tartaric acid; (2S,3S)-(+)-2,3-Bis[(4-methylbenzoyl)oxy]succinic acid; (+)-O,O'-Di-p-toluoyl-D-tartaric acid; (2S,3S)-(+)-2,3-Bis[(4-methylbenzoyl)oxy]butane-1,4-dioic acid; Di-p-toluoyl-D-tartaric acid monohydrate; L-DI-P-TOLULTARTARIC ACID

登记号

• CAS号: 32634-68-7
• EC号: 251-132-2
• MDL号: MFCD00008552; MFCD00149567
• Beilstein号: 3225584
• PubChem SID: 24867437; 24858275; 162027540
• PubChem CID: 263211

理论计算性质

• Acid pKa: 2.8210018
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7829022
• LogD (pH = 7.4): -1.8656341
• Log P: 4.1886425
• 摩尔折射率: 95.9398 cm^3
• 极化性: 37.12853 Å^3
• 极化表面积: 127.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169-171 °C(lit.); 169-171°C
• 比旋光度: [α]19/D +138°, c = 1 in ethanol; [α]20/D +139±2°, c = 1% in ethanol

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: true
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0%; 97%; 98%
• 级别: purum
• 线性分子式: [CH3C6H4CO2CH(CO2H)-]2

详细说明

MP Biomedicals - 05206252

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 302813

包装
25, 100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 43822

Other Notes
用于拆分碱的试剂1