1-(oxetan-3-yl)propan-2-one

• ChemBase编号: 136367
• 分子式: C6H10O2
• 平均质量: 114.1424
• 单一同位素质量: 114.06807956
• SMILES: CC(=O)CC1COC1
• Canonical SMILES: CC(=O)CC1COC1
• InChI: InChI=1S/C6H10O2/c1-5(7)2-6-3-8-4-6/h6H,2-4H2,1H3
• InChIKey: BDJGRLUDPHSZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxetan-3-yl)propan-2-one
• IUPAC传统名: 1-(oxetan-3-yl)propan-2-one
• 别名: 1-(3-Oxetanyl)acetone

登记号

• MDL号: MFCD14586416
• PubChem SID: 162230637
• PubChem CID: 53484290

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): -0.053739786
• LogD (pH = 7.4): -0.053739786
• Log P: -0.053739786
• 摩尔折射率: 30.1428 cm^3
• 极化性: 11.834835 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 18.239565
• 质子受体: 2

分子性质

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25-36
• 安全公开号: 26-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H319
• GHS警示性声明: P301 + P310-P305 + P351 + P338

产品相关信息

• Empirical Formula (Hill Notation): C6H10O2

详细说明

Sigma Aldrich - L500127

Other Notes
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