tert-butyl 1-hydroxy-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oate

• ChemBase编号: 157266
• 分子式: C31H62O15
• 平均质量: 674.81498
• 单一同位素质量: 674.40887128
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H62O15/c1-31(2,3)46-30(33)4-6-34-8-10-36-12-14-38-16-18-40-20-22-42-24-26-44-28-29-45-27-25-43-23-21-41-19-17-39-15-13-37-11-9-35-7-5-32/h32H,4-29H2,1-3H3
• InChIKey: UOOVFHUCPREVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 1-hydroxy-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oate
• IUPAC传统名: tert-butyl 1-hydroxy-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oate
• 别名: PEG tBu 丙酸酯（聚合度为 12）; O-(2-叔丁氧基羰基乙基)十二乙二醇; PEG tBu propionate (n=12); O-(2-tert-Butyloxycarbonylethyl)dodecaethylene glycol

登记号

• MDL号: MFCD06201003
• PubChem SID: 162251403; 24846184
• PubChem CID: 16211131

理论计算性质

• Acid pKa: 15.121156
• 质子受体: 14
• 质子供体: 1
• LogD (pH = 5.5): -0.16743343
• LogD (pH = 7.4): -0.16743343
• Log P: -0.16743343
• 摩尔折射率: 170.142 cm^3
• 极化性: 67.75455 Å^3
• 极化表面积: 157.29 Å^2
• 可自由旋转的化学键: 40
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: ≥95% (oligomer purity)
• Empirical Formula (Hill Notation): C31H62O15