N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine hydrochloride

• ChemBase编号: 89325
• 分子式: C12H24ClNO2
• 平均质量: 249.77746
• 单一同位素质量: 249.14955669
• SMILES: O1CC(COC21CCC(NC)CC2)(C)C.Cl
• Canonical SMILES: CNC1CCC2(CC1)OCC(CO2)(C)C.Cl
• InChI: InChI=1S/C12H23NO2.ClH/c1-11(2)8-14-12(15-9-11)6-4-10(13-3)5-7-12;/h10,13H,4-9H2,1-3H3;1H
• InChIKey: SUTDEUGEHVLMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine hydrochloride
• IUPAC传统名: N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine hydrochloride
• 别名: 4-(甲基氨基)环己酮 2,2-二甲基三亚甲基缩酮 盐酸盐; N,3,3-Trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine hydrochloride; N-(3,3-Dimethyl-1,5-dioxaspiro[5.5]undec-9-yl)methylamine hydrochloride; 4-(Methylamino)cyclohexan-1-one 2,2-dimethyltrimethylene ketal hydrochloride; 3,3-Dimethyl-9-(methylamino)-1,5-dioxaspiro[5.5]undecane hydrochloride; 4-(Methylamino)cyclohexanone 2,2-dimethyltrimethylene ketal hydrochloride

登记号

• CAS号: 158747-10-5
• MDL号: MFCD01863581
• PubChem SID: 24872999; 162076205
• PubChem CID: 16213653

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.518157
• LogD (pH = 7.4): -1.2434945
• Log P: 1.7189496
• 摩尔折射率: 60.2233 cm^3
• 极化性: 24.283567 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229-234 °C(lit.); 229-234°C

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H23NO2·HCl

详细说明

Sigma Aldrich - 495867

包装
1, 10 g in glass bottle