tert-butyl 2-(oxetan-3-ylidene)acetate

• ChemBase编号: 136364
• 分子式: C9H14O3
• 平均质量: 170.20566
• 单一同位素质量: 170.09429431
• SMILES: CC(C)(C)OC(=O)C=C1COC1
• Canonical SMILES: O=C(C=C1COC1)OC(C)(C)C
• InChI: InChI=1S/C9H14O3/c1-9(2,3)12-8(10)4-7-5-11-6-7/h4H,5-6H2,1-3H3
• InChIKey: ARJYDTSMXYEQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(oxetan-3-ylidene)acetate
• IUPAC传统名: tert-butyl 2-(oxetan-3-ylidene)acetate
• 别名: tert-Butyl 3-oxetanylideneacetate

登记号

• MDL号: MFCD14586412
• PubChem SID: 162230634
• PubChem CID: 55280743

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1962918
• LogD (pH = 7.4): 1.1962918
• Log P: 1.1962918
• 摩尔折射率: 45.8609 cm^3
• 极化性: 17.8112 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H14O3

详细说明

Sigma Aldrich - L500089

Other Notes
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