4-[(benzyloxy)methyl]-2,2-dimethyl-1,3-dioxolane

• ChemBase编号: 145280
• 分子式: C13H18O3
• 平均质量: 222.28022
• 单一同位素质量: 222.12559444
• SMILES: CC1(OCC(O1)COCc1ccccc1)C
• Canonical SMILES: CC1(C)OCC(O1)COCc1ccccc1
• InChI: InChI=1S/C13H18O3/c1-13(2)15-10-12(16-13)9-14-8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
• InChIKey: DBFDSKSLTCMIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(benzyloxy)methyl]-2,2-dimethyl-1,3-dioxolane
• IUPAC传统名: 4-[(benzyloxy)methyl]-2,2-dimethyl-1,3-dioxolane
• 别名: (±)-4-苄氧甲基-2,2-二甲基-1,3-二氧戊环; DL-α,β-异亚丙基甘油-γ-苄醚; 1-苯甲基-2,3-异亚丙基-rac-甘油; (±)-4-Benzyloxymethyl-2,2-dimethyl-1,3-dioxolane; DL-α,β-Isopropylideneglycerol-γ-benzyl ether; 1-Benzyl-2,3-isopropylidene-rac-glycerol; 2,2-Dimethyl-4-[(phenylmethoxy)methyl]-1,3-dioxolane; 4-(Benzyloxymethyl)-2,2-dimethyl-1,3-dioxolane; NSC 75108; 1-Benzyl-2,3-O-isopropylidene Glycerol

登记号

• CAS号: 15028-56-5
• EC号: 239-110-0
• MDL号: MFCD00066532
• Beilstein号: 82961
• PubChem SID: 162239488; 24865359
• PubChem CID: 85795

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2310102
• LogD (pH = 7.4): 2.2310102
• Log P: 2.2310102
• 摩尔折射率: 62.0869 cm^3
• 极化性: 24.560461 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 117-121°C/3mm; 89-91 °C/0.1 mmHg(lit.)
• 闪点: 110 °C; 230 °F
• 密度: 1.051 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.494(lit.)

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C13H18O3

详细说明

Sigma Aldrich - 406163

包装
25 mL in glass bottle

Toronto Research Chemicals - B281000

Used in the preparation of the analogs of dioxolanes Dexoxadrol and Etoxadrol as potential phencyclidine-like agents.

参考文献

• Kokotos, G., et al.: ChemBioChem, 4, 90 (2003)
• Liu, J., et al.: Neuropharmacol., 54, 1 (2003)