ethyl 2-{1,4-dioxaspiro[4.5]decan-8-yl}acetate

• ChemBase编号: 180488
• 分子式: C12H20O4
• 平均质量: 228.2848
• 单一同位素质量: 228.13615912
• SMILES: C(=O)(CC1CCC2(OCCO2)CC1)OCC
• Canonical SMILES: CCOC(=O)CC1CCC2(CC1)OCCO2
• InChI: InChI=1S/C12H20O4/c1-2-14-11(13)9-10-3-5-12(6-4-10)15-7-8-16-12/h10H,2-9H2,1H3
• InChIKey: MFGQIZPUMIISPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1,4-dioxaspiro[4.5]decan-8-yl}acetate
• IUPAC传统名: ethyl 2-{1,4-dioxaspiro[4.5]decan-8-yl}acetate
• 别名: (1,4-Dioxa-spiro[4,5]dec-8-yl)-acetic acid ethyl ester

登记号

• CAS号: 62141-26-8
• PubChem SID: 164236398
• PubChem CID: 15700391

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6623826
• LogD (pH = 7.4): 1.6623826
• Log P: 1.6623826
• 摩尔折射率: 58.8297 cm^3
• 极化性: 23.564928 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true